The following are “older” publications where PyRx has been mentioned. Please let us know if we miss any citation. Thank you all for using PyRx!

• Development and Immunogenicity Assessment of a Multi-Epitope Antigen Against Zika Virus: An In Silico and In Vivo Approach Leal LRS, de Sena MGAM, Invenção MDCV, de Moura IA, Jesus ALS, de Sousa GF, Barros BRDS, Melo CML, Pena LJ, Paolini F, Venuti A, Silva AJD, de Freitas AC. Vaccines (Basel). 2025 Dec 26;14(1):31.
• Desensitization of the Cardiac Troponin Complex by TnI Phosphorylation and Epigallocatechin-3-Gallate Tigro H, Moutsoglou ME, Kim GH, Parvatiyar MS, Robinson JM, Solís C. ACS Omega. 2025 Dec 20;11(1):638-651.
• D-pinitol modulates the anti-emetic effects of aprepitant, domperidone, and ondansetron in chicks Rahman ME, Rahman MA, Sheikh S, Polash MJI, Khatun S, Bristi MSA, Akbor MS, Haque MF, Bappi MH, Tanim TI, Ansari SA, Ansari IA, Lucetti ECP, Domiciano CB, Coutinho HDM, Islam MT. Pharm Sci Adv. 2025 May 8;3:100073.
• Evaluation of Cedrus atlantica Essential Oil: Chemical Composition, Anticancer Activity and Molecular Docking Studies Gruin S, Crețu O, Mioc A, Mioc M, Prodea A, Atyim E, Lukinich-Gruia AT, Pricop MA, Gogulescu A, Șoica C. Molecules. 2025 Dec 22;31(1):46.
• Molecular docking analysis with IC50 Assay FAK against for FDA approved drugs Gandhi Z, D Tang D, Nayak A, D Belani J. Bioinformation. 2025 Sep 30;21(9):3165-3169.
• In vitro and in silico evaluation of synergistic antioxidant potential in a polyherbal formulation from Abelmoschus esculentus and Telfairia occidentalis Nwankwo CI, Otuokere IE, Iheanyichukwu JI, Mac-Kalunta OM, Ngwu CM, Egbucha JN, Valentine GB, Igwe KK, Uzoma NE. Sci Rep. 2025 Dec 29;15(1):44771.
• Girdin silencing enhances mebendazole-mediated anticancer activity: a combinatorial therapeutic strategy for ovarian cancer Gupta R, Begum Y, Ghosh D, Swarnakar S. Med Oncol. 2025 Dec 29;43(2):105.
• Discovery of Essential Genes as Possible Targets for Prostate Cancer Drug Development Arman MAU, Reza MS, Alamin MH, Maya TA, Hossain MT. Int J Genomics. 2025 Dec 22;2025:9236117.
• Molecular Docking and Dynamics Simulations Reveal the Antidiabetic Potential of a Novel Fucoxanthin Derivative from Chnoospora minima Sigera S, Theekshana KD, Dinanja SG, Eranga P, Karunathilake N, Abeywardhana S, Weerasinghe L, Senapathi T, Peiris DC. Mar Drugs. 2025 Dec 9;23(12):471.
• Discovery of bioactive inhibitors targeting onion yellow dwarf virus coat protein based on molecular docking and simulation Irfan A, Awan MF, Naz Q, Sarwar MF, Mujwar S, Mubeen I, Obaidur Rab S. BMC Plant Biol. 2025 Dec 22;25(1):1720.
• Bioactive fungal metabolites as SIRT2 antagonists: A computational quest for cancer treatment Masum MHU, Lokman SM, Chamonara K, Rahman MS, Chowdhury EH, Parvin R, Bhuiyan MR, Enam MN, Mahdeen AA. PLoS One. 2025 Dec 22;20(12):e0339474.
• Discovery of novel progesterone-heterocyclic conjugates and their encapsulated polymeric nanoparticles as potential CDK8 inhibitors: lung cytotoxicity evaluation, gene expression, and molecular docking Omar YY, Elmasry GF, El-Kady DS, Abd-Rabou AA, El-Moghazy SM, Awadallah FM, Elmegeed GA, Elsayed GH. RSC Med Chem. 2025 Dec 18. doi: 10.1039/d5md00794a.
• Bioinformatics-driven identification of pathogenic missense nsSNPs in the human proto-oncogene SRC and cancer susceptibility Ahamed MS, Khanam R, Islam KMT, Tabassum F, Amin MA, Fardous J, Tashpie NH, Mohiuddin AKM, Mahmud S. J Genet Eng Biotechnol. 2025 Dec;23(4):100618.
• From chemistry to targeted cancer therapy: potent benzimidazole-1,2,3-triazole hybrid-loaded nanogels against breast and colorectal malignancies Malebari AM, Ali MAM, Musa A, Zaki MEA, Gomha SM, Soliman MA, Abdelgawad MA, Thomas Parambi DG, Aouad MR, Abulkhair HS, Ahmed HEA. RSC Adv. 2025 Dec 3;15(55):47601-47618.
• Phytochemicals From Houttuynia cordata Thunb as Potential Inhibitors of BRAF, MEK, and ERK: Insights From Molecular Docking Yanarojana M, Tancharoen S, Nararatwanchai T, Yanarojana S. J Skin Cancer. 2025 Nov 28;2025:2565084.
• Rational design of novel Plasmodium falciparum glutamyl-tRNA synthetase inhibitors for the development of next-generation antimalarial drugs Nofal W. PLoS One. 2025 Dec 4;20(12):e0334429.
• In-Silico Screening of HMG-CoA Reductase Inhibition Potential from Anredera cordifolia (Ten.) Steenis and Elephantopus scaber Linn Khotimah S. Acta Med Philipp. 2025 Oct 31;59(16):100-108.
• Antibacterial and chemical profiling of Ulva intestinalis collected from Egypt Ibrahim DH, Badr HA, Abu-Gharbia MA, Abo-Amer AE. Sci Rep. 2025 Nov 29;15(1):42923.
• The auxin gatekeepers: Evolution and diversification of the YUCCA family Vijayanathan M, Faryad A, Abeywickrama TD, Christensen JM, Jakobsen Neilson EH. Plant J. 2025 Nov;124(4):e70563.
• Catharanthus roseus Phytochemicals as Multi-Target Modulators of Disability-Linked Neurodegeneration: Bio-Computational Insights Jamal QMS, Alharbi AH, Ahmad V, Ahmad K. Pharmaceuticals (Basel). 2025 Nov 14;18(11):1734.
• Gentamicin and Citronella-Derived Compounds as Dual Modulators of Inflammation-Associated Targets in Acne Vulgaris Kola-Mustapha AT, Raji MA, Zarroug SHO, Ambrose GO. Int J Mol Sci. 2025 Oct 31;26(21):10628.
• Repositioning Triazoles as Phosphodiesterase-4 Inhibitors to Suppress COVID-19 Cytokine Storms and Fungal Co-Infections via Docking and Simulation Almohaimeed HM, Chatterjee A, Alaqabawi MR, Alsulaimani F, Basri AM, Jafer A, Shater AF, Saleh FM, Dhara B, Uti DE, Alum EU. J Cell Mol Med. 2025 Nov;29(21):e70902.
• Structural and functional relevance of the DUF4352 domain in antiviral immunity and physiology of mycobacteria Sharma S, Jain V. Nucleic Acids Res. 2025 Oct 28;53(20):gkaf1253.
• Cinchona-based liquid formulation exhibits antifungal activity through Tryptophan starvation and disruption of mitochondrial respiration in Rhizoctonia Solani Das S, Ghosh S, Pal K, Chakraborty M, Khalko S, Islam SM, Rai S, Choudhury A, Sahana N, Mandal S. Sci Rep. 2025 Nov 7;15(1):39034.
• Metabolomic Based Insight Reveals a few Metabolites at Various Germination Stages of Black Rice, Demonstrating Potential Efficacy Against Dementia and Other Neurodegenerative Conditions Hazra A, Hoda M, Jethwa M, Saha A, Das S. Appl Biochem Biotechnol. 2025 Nov 7. doi: 10.1007/s12010-025-05471-2.
• The Charge-driven Engineering of Mnemiopsin 2: Impact of Serine 35 Mutation on Activity and Stability Mohammadi A, Jafarian V, Khalifeh K, Shirdel A, Khatami F. Photochem Photobiol Sci. 2025 Nov 4. doi: 10.1007/s43630-025-00804-w.
• Pattern-triggered immunity in blue and white seed cultivars of Papaver somniferum Hernández Orozco JS, Iakovenko O, Zeiner A, Hronková M, Kubásek J, Kučerová B, Vachová I, Pop S, Hradecká N, Maršík P, Macho M, Fojtíková P, Rychlá A, Hejna O, Kulich I, Wrzaczek M, Janda M. AoB Plants. 2025 Oct 6;17(5):plaf055.
• Antidiabetic Potential of Mangiferin: An In Silico and In Vivo Approach Vesnina A, Le V, Ivanova S, Prosekov A. Pharmaceutics. 2025 Sep 26;17(10):1262.
• Antiviral Efficacy of Lignan Derivatives (-)-Asarinin and Sesamin Against Foot-and-Mouth Disease Virus by Targeting RNA-Dependent RNA Polymerase (3Dpol) Semkum P, Mana N, Lueangaramkul V, Phetcharat N, Lekcharoensuk P, Theerawatanasirikul S. Vet Sci. 2025 Oct 10;12(10):971.
• TNAP dephosphorylates phosphocholine and phosphoethanolamine and participates in triglyceride transport from the liver to the bloodstream Drevet Mulard E, Imam I, Coureux PD, Briolay A, Bessueille L, Tarby A, Balayssac S, Narisawa S, Lecornu F, Gilard V, Violot S, Millan JL, Rautureau GJP, Ballut L, Magne D. Commun Biol. 2025 Oct 27;8(1):1501.
• In Silico Exploration of the Endocrine-Disrupting Potential of Phthalate Esters through Structural Interaction with the Human Androgen Receptor Alarco-Cusi A, Apaza-Chaña A, Paco-Chipana M, Centeno Lopez AE, Johnson-Corrales F, Mena-Ulecia K, Chavez-Fumagalli M, Barazorda-Ccahuana HL. ACS Omega. 2025 Oct 8;10(41):48912-48926.
• Candesartan preserves aortic structure and function in cisplatin-treated rats by upregulating SIRT1/Nrf2/HO-1 signaling and suppressing oxidative stress, TLR-4/NF-κB signaling, and necroptosis Mahmoud AM, Alnasser SM, Abd El-Ghafar OAM, Alruhaimi RS, Althagafy HS, Atwa AM, Hassanein EHM. Front Pharmacol. 2025 Oct 8;16:1678921.
• The Role of Carbenicillin as an Inhibitor of the Biofilm Regulator CsgD in Salmonella Typhimurium Narimisa N, Khoshbayan A, Masjedian Jazi F, Razavi S. Microbiologyopen. 2025 Oct;14(5):e70081.
• Computational insights into harmala alkaloids as novel antimalarial candidates against Plasmodium falciparum Dipto KZ, Shariar R, Saha CK, Huzaifa A, Robin TB, Patil RB, Alam MT, Rafi MIH, Faruk MAZ, Moin AT, Zinnah KMA, Hasanuzzaman M, Islam T. Sci Rep. 2025 Oct 21;15(1):36814.
• Design, Synthesis, In Vitro Evaluation, Multitargeted Molecular Docking, and In Silico Analysis of Some Azo-Linked 1,3,4-Thiadiazole and 1,2,4-Triazole Heterocyclic Hybrids as Potent Antitubercular Agents Panigrahi D, Sahu SK. ACS Omega. 2025 Oct 1;10(40):46935-46964.
• Pharmacological and molecular insights into linalool-rich Coriandrum sativum essential oil: Anticonvulsant, analgesic, anti-inflammatory, and antioxidant potential in rodent models Rojas-Armas JP, Arroyo-Acevedo JL, Palomino-Pacheco M, Ortiz-Sánchez JM, Justil-Guerrero HJ, Martínez-Heredia JT, Salazar-Salvatierra ME, Ruelas MG, Dongo RJZ. Vet World. 2025 Sep;18(9):2598-2614.
• Targeting Anti-Apoptotic Bcl-2 Proteins with Triterpene-Heterocyclic Derivatives: A Combined Dual Docking and Molecular Dynamics Study Mioc M, Gruin S, Gogulescu A, Bătrîna O, Jorgovan M, Mara BI, Șoica C. Molecules. 2025 Sep 29;30(19):3919.
• Targeting Anti-Apoptotic Bcl-2 Proteins with Triterpene-Heterocyclic Derivatives: A Combined Dual Docking and Molecular Dynamics Study Mioc M, Gruin S, Gogulescu A, Bătrîna O, Jorgovan M, Mara BI, Șoica C. Molecules. 2025 Sep 29;30(19):3919.
• Conformational Dynamics of the Active Site Loop in Dihydroorotase Highlighting the Limitations of Loop-In Structures for Inhibitor Docking Huang YH, Huang TY, Wang MC, Huang CY. Int J Mol Sci. 2025 Oct 4;26(19):9688.
• Carpesium abrotanoides ethanol extract alleviates dextran sulfate sodium-induced ulcerative colitis by suppressing inflammation and apoptosis Kim A, Kim SY, Jo K, Son E, Kim CS, Kim DS, Hwang YH, Lee YM. Front Pharmacol. 2025 Sep 29;16:1672111.
• Exploring phytochemicals as potential pharmacological inhibitors for NS1 protein of Kyasanur forest disease virus using virtual screening, molecular docking, and molecular simulation approach Achappa S, Aldabaan NA, Shaikh IA, Mahnashi MH, Desai SV, Asmari M, Alasmary M, Muddapur UM, Mannasaheb BA, Khan AA. PeerJ. 2025 Oct 9;13:e19954.
• Structure-guided discovery and characterization of novel FLT3 inhibitors for acute myeloid leukemia treatment Budha B, Basu Choudhury G, Hossain MS, Acharya A. PLoS One. 2025 Oct 13;20(10):e0334415.
• Microbial prodigiosin shows broad-spectrum bioactivity confirmed by experimental and computational analyses Rafiq M, Huda NU, Hassan N, Ali H, Tawab A, Bashir R, Iqbal N, Rafaque Z, Ahmad F, Wang Y, Rauf W, Saqib A, Jawad I, Kang Y. Front Microbiol. 2025 Sep 24;16:1676959.
• Pantoea piersonii IIIF1SW-P2T triggers cytotoxicity through L-asparaginase-driven ammonium secretion and colonizes reproductive tract of Caenorhabditis elegans Hameed A, Young CC, Suchithra KV, Prabhu A, Dhanyashree HR, Shastry R. Sci Rep. 2025 Oct 9;15(1):35295.
• Molecular docking and pharmacokinetics of benzimidazole-based FtsZ inhibitors for tuberculosis Sonwane PN, Kumbhare MR. Sci Rep. 2025 Oct 9;15(1):35270.
• Innovative inhalable dry powder: nanoparticles loaded with Crizotinib for targeted lung cancer therapy Naureen F, Shah Y, Rehman MU, Fazli Nasir FN, Pirzada AS, Al-Otaibi JS, Daglia M, Khan H. BMC Cancer. 2025 Oct 7;25(1):1526.
• Computational identification of PTPRJ peptide targeting the Epstein Barr virus latent membrane protein 1 Salam DDA, San HS, Wezen XC. Sci Rep. 2025 Oct 7;15(1):34940.
• Exploring Nigella Sativa’s medicinal capacity against skin cancer pathways using network pharmacology and molecular docking Alamri AM, Assiri AA, Yousuf A, Khan NU. Sci Rep. 2025 Oct 3;15(1):34609.
• Identification of potential inhibitors of dihydrofolate reductase (DHFR) through blocking the folate biosynthetic pathway of Mycobacterium tuberculosis utilizing structure-based virtual screening Halder SK, Sultana A, Ahmad I, Rafi MO, Sultana I, Elma F, Ananna IJ, Patel H, Himel MK, Shil A. RSC Adv. 2025 Oct 1;15(43):36331-36343.
• Application of chemical similarity and bioisosteres to find allosteric inhibitors of type 2 lipid kinase γ Andola P, Pagag J, Naresh GKRS, Guruprasad L. Sci Rep. 2025 Sep 30;15(1):33890.
• Ambroxol mitigates cyclophosphamide-induced liver injury by suppressing TLR-4/NF-κB signaling and oxidative stress and upregulating cytoglobin, TXNRD1 and HMGB1 Alruhaimi RS, Hassanein EHM, Alnasser SM, Ahmeda AF, Althagafy HS, Abd El-Ghafar OAM, Mahmoud AM. World J Gastroenterol. 2025 Sep 21;31(35):108139.
• Correlation Between In Silico Docking/Simulation Results and In Vitro MAGL Inhibition Potency of Selected Triterpenes Masocha W, Khedr MA. Curr Issues Mol Biol. 2025 Aug 27;47(9):691.
• Optimizing Multi-Task Learning with Evolutionary Relatedness Metrics for Enhanced QSAR-Based Natural Product Activity Prediction Ramadhan D, Watanabe R, Mizuguchi K. ACS Omega. 2025 Sep 11;10(37):42776-42790.
• Evaluation of the pharmacological potential of Ganoderma lucidum against haemorrhagic and anticoagulant activities of Echis ocellatus venom Oyedara OO, Ajisebiola BS, Abioye OE, Fadare OA, Olatunji OA, Adeyemi FM, Enahoro MN, Popoola SF, Oluyide OO, Adeyemi ZA. BMC Biotechnol. 2025 Sep 26;25(1):105.
• Investigation of Analgesic, Anti-Inflammatory, and Thrombolytic Effects of Methanolic Extract and Its Fractions of Dischidia bengalensis: In Vitro and In Vivo Studies with In Silico Interventions Nahar A, Khandakar MJ, Mamun MJI, Rasel MH, Ihsan AB, Raj A, Ahmed S, Hossain MK, Hasan MR, Saito T. Molecules. 2025 Sep 12;30(18):3724.
• Integrated Analysis, Machine Learning, Molecular Docking and Dynamics of CDK1 Inhibitors in Epithelial Ovarian Cancer: A Multifaceted Approach Towards Targeted Therapy Masoudi M, Samadiafshar S, Azizi H, Skutella T. Int J Mol Sci. 2025 Sep 19;26(18):9168.
• Antimicrobial and Antibiofilm Activities of Some Antioxidant 3,4-Dihydroxyphenyl-Thiazole-Coumarin Hybrid Compounds: In Silico and In Vitro Evaluation Ungureanu D, Marc G, Duma MN, Tamaian R, Vodnar DC, Tiperciuc B, Moldovan C, Ionuț I, Stana A, Oniga O. Antibiotics (Basel). 2025 Sep 18;14(9):943.
• Effect of Tigecycline on the Homeostasis of Human Epidermal Melanocytes and Fibroblasts Rzepka Z, Karkoszka-Stanowska M, Marciniec K, Zdybel M, Pilawa B, Wrześniok D. Int J Mol Sci. 2025 Sep 13;26(18):8939.
• In silico approaches unveil the mechanism of action of Eclipta prostrata against acute myeloid leukemia Islam KMT, Islam MM, Habib JB, Sarker S, Ahmed A, Sohel M, Tabassum F, Sarker S, Al Ashik SA, Khanam R, Mahmud S. Sci Rep. 2025 Sep 26;15(1):33267.
• Evolutionary History and Distribution Analysis of Rhamnosyltransferases in the Fungal Kingdom Chávez-Santiago JO, López-Ramírez LA, Pérez-García LA, Martínez-Duncker I, Franco B, Padilla-Guerrero IE, Olmedo-Monfil V, Gutiérrez-Corona JF, Niño-Vega GA, Ramírez-Prado JH, Mora-Montes HM. J Fungi (Basel). 2025 Jul 15;11(7):524.
• Modulation of NF-κB pathway in cancer therapy by sodium butyrate and Isoproterenol Singhal K, Malya, Verma H, Bharti B. Mol Biol Rep. 2025 Sep 22;52(1):938.
• Converging XGboost Machine Learning and Molecular Docking Strategies to Identify Attractants for Ceratitis capitata: Molecular Characterization and Database Curation of Natural Ligands for In Vitro/In Vivo Tests Alencar Filho EB, Guimarães RP, Santos VC, Bispo ABP, Paranhos BAG, Aquino NC, Nascimento R, Oliveira Neto R. Arch Insect Biochem Physiol. 2025 Sep;120(1):e70095.
• Phytochemical and Bioactivity Profiling of Unconventional Food Plant, Boehmeria caudata Leaves: FT-IR, GC-MS, Experimental, and In Silico Investigation Ali ML, Jaber MA, Hasan Z, Proma NM, Hoque N, Tipu MTR, Ahamed KU, Akter B, Khanam BH, Hossain MK. Food Sci Nutr. 2025 Sep 14;13(9):e70953.
• Integrative In Silico and Experimental Characterization of Endolysin LysPALS22: Structural Diversity, Ligand Binding Affinity, and Heterologous Expression Nawaz N, Nawaz S, Hussain A, Anayat M, Wen S, Wang F. Int J Mol Sci. 2025 Sep 3;26(17):8579.
• Using systems biology and drug repositioning approaches to discover FDA-approved drugs candidates for endometriosis treatment Sanami S, Aghaamoo S, Ahmad S, Fazli A, Mansouri B, Nobre Oliveira JI, Rahmanian M. PLoS One. 2025 Sep 12;20(9):e0330841.
• Identification of silibinin and isotretinoin as potent up-regulators of sFRP4 (Wnt antagonist): In silico prediction and in vitro validation in breast cancer Ramzan R, Bukhari SA, Rasul A. PLoS One. 2025 Sep 8;20(9):e0331735.
• Unveiling the mechanism of Pogostemon cablin (Blanco) Benth in treating heat illnesses via network pharmacology and molecular simulation Li X, Jiang S, Li H, Li S, Hu Y. PLoS One. 2025 Sep 8;20(9):e0331401.
• Repurposing of Anti-Infectives for the Management of Onchocerciasis Using Machine Learning and Protein Docking Studies Tetteh C, Andoh Mensah A, Ampomah B, Oppong MB, Lartey M, Donkor PO, Opuni KF, Adutwum LA. Bioinform Biol Insights. 2025 Sep 4;19:11779322251368252.
• The structural basis of aldo-keto reductase 1C3 inhibition by 17α-picolyl and 17(E)-picolinylidene androstane derivatives Plavša-Puž JJ, Brynda J, Ajduković JJ, Bekić S, Ćelić A, Řezáčová P, Škerlová J, Petri E. J Enzyme Inhib Med Chem. 2025 Dec;40(1):2551979.
• Computational prediction of high-risk non-synonymous SNPs in human ApoE and their structural impact on amyloid-β interaction in Alzheimer’s disease pathogenesis Hossain MM, Adhikari J, Dutta A, Khandaker A, Islam S, Rahman MM, Shibly AZ. PLoS One. 2025 Sep 2;20(9):e0331339.
• Antidermatophytic activity of Curcuma longa against Trichophyton spp.: compound identification and molecular docking to lanosterol 14α-demethylase Rahman ABZN, Patwary MF, Ahmed S, Hossen M, Hossain MH, Islam MS, Rahman R, Dutta S, Sultana KF, Hossain MS, Ahmed F, Dhar SB. BMC Complement Med Ther. 2025 Sep 1;25(1):321.
• From Hue to Health: Exploring the Therapeutic Potential of Plant-Pigment-Enriched Extracts El-Demerdash AS, Sehim AE, Altamimi A, Henidi H, Mahran Y, Dawwam GE. Microorganisms. 2025 Aug 4;13(8):1818.
• Identification of potent antibacterial inhibitors targeting methyltransferase Mtr1/TrmD in Haemophilus influenzae via molecular dynamics simulations Almawash S, Alharthi S. PLoS One. 2025 Aug 28;20(8):e0328497.
• Molecular docking and MD simulation approach to identify potential phytochemical lead molecule against triple negative breast cancer Sankaranarayanan P, G DJD, Pa A, Manikandan M, Ghosh A. F1000Res. 2025 Mar 18;13:1271.
• Licoisoflavone B and glabridin from Glycyrrhiza glabra as potent nucleoprotein antagonists of Lassa virus: insights from molecular docking, dynamics simulation, PCA, and DFT studies Faisal Ahmed S, Masudur Rahman Munna M, Hossain Ahmed M, Mostafizur Rahman M, Islam M, Bristy EM. J Genet Eng Biotechnol. 2025 Sep;23(3):100544.
• Integrated in vitro, microarray, and network pharmacology analysis reveals the multi-target anti-diabetic potential of Vigna unguiculata Sardar H, Noor F, Shah SMM, Khan AU, Al-Otaibi JS, Hadi F, Daglia M, Khan H. Drug Target Insights. 2025 Aug 21;19:71-90.
• Enhanced Solubility and Rapid Delivery of Vitamin D3 via Captisol® (β-Cyclodextrin Sulfobutyl Ether) Inclusion Complex in Mouth-Dissolving Films Haider SEB, Desai S, Shahiwala AF. Adv Pharmacol Pharm Sci. 2025 Aug 18;2025:7621311.
• Elucidating the Neuroprotective Mechanism of 5,7-Dimethoxyflavone and 5,7′,4′-Trimethoxyflavone Through In Silico Target Prediction and in Memory-Impaired Mice Mohamed Yusof NIS, Ramasamy K, Mohd Fauzi F. Neurochem Res. 2025 Aug 21;50(5):274.
• An In Silico Investigation of Brazilian Green Propolis Extracts as Potential Treatment for COVID-19 Santos VR, Alvarenga de Carvalho Oliveira J, Melo de Abreu Vieira P, de Oliveira Machado V, Andrade ÂL. ACS Omega. 2025 Aug 5;10(32):35651-35665.
• Kaempferol alleviates cypermethrin induced reproductive toxicity in rats via Nrf2-mediated antioxidant and apoptotic regulation with histopathological evidence: in vivo and in silico study Kabeer F, Anjum S, Behan AA, Usman M, Khan NY, Azeem M, Din HMU, Arshad MA, Nazir S, Cheng S, Buzdar JA. J Mol Histol. 2025 Aug 23;56(5):278.
• Harnessing subtractive genomics for drug target identification in Streptococcus agalactiae serotype v (atcc baa-611 / 2603 v/r) strain: An in-silico approach Chowdhury ARK, Tithi FY, Bhuiyan NZ, Ishita AF, Sohel MMH. PLoS One. 2025 Aug 21;20(8):e0319368.
• Targeting invasion-associated proteins PfSUB2 and PfTRAMP in Plasmodium falciparum: identification of potential inhibitors via molecular docking Okafor EO, Bella-Omunagbe M, Elugbadebo T, Dokunmu TM, Adebiyi E. BMC Infect Dis. 2025 Aug 19;25(1):1038.
• Guanine derivatives as promising candidates for the development of purine-based antimalarial drugs Tashie W, de Koning HP, Duah-Quashie NO, Quashie NB. Front Parasitol. 2025 Jul 30;4:1634209.
• Substituted 1,4-naphthoquinones for potential anticancer therapeutics: In vitro cytotoxic effects and QSAR-guided design of new analogs Prachayasittikul V, Mandi P, Pingaew R, Prachayasittikul S, Ruchirawat S, Prachayasittikul V. Comput Struct Biotechnol J. 2025 Jul 25;27:3492-3509.
• Structure based in silico screening of natural Vitamin D analogs for targeted and safer treatment of resistant multiple sclerosis Lohani M, Khamjan NA, Dar SA, Aqil F, Khan S, Jawed A, Beigh S, Singh T, Ahmad I. Sci Rep. 2025 Aug 11;15(1):29321.
• Metabolomic profiling of Bacillus velezensis B13 and unveiling its antagonistic potential for the sustainable management of rice sheath blight Naveena S, Gopalakrishnan C, Logeshwari R, Raveendran M, Pushpam R, Lakshmidevi P. Front Plant Sci. 2025 Jul 25;16:1554867.
• New insights on Drug’s design against candidiasis on the fructose biphosphate aldolase (Fba1) and the pyruvate kinase (Pk) of Candida glabrata Maqueda-Cabrera EE, Castillo-Baltazar A, Vázquez-López NA, Almanza-Villegas M, Ramírez-Apan MT, Ortega-Alfaro MC, López-Cortés JG, Moreno A, Cuéllar-Cruz M. Biochem Biophys Rep. 2025 Jul 25;43:102175.
• Unveiling the cytotoxicity of Red Sea Moorena producens via LC-QTOF-MS/MS chemical profiling, network pharmacology, and molecular docking Abdelhady EM, Khalil MNA, Rabeh MA, Alshehri SA, Sabry O, Hashem MM. Pharm Biol. 2025 Dec;63(1):549-566.
• In silico exploration of anticancer plant phytochemicals for EGFR-targeted lung cancer therapy Dipa CD, Hossain S, Chy MMK, Rahman MSF, Kayes T, Easha AM, Moin AT, Vakare SN, Patil RB, Sarkar BK. Sci Rep. 2025 Jul 30;15(1):27809.
• Flipping the Target: Evaluating Natural LDHA Inhibitors for Selective LDHB Modulation El Khoury A, Papaneophytou C. Molecules. 2025 Jul 10;30(14):2923.
• Supercomputing Multi-Ligand Modeling, Simulation, Wavelet Analysis and Surface Plasmon Resonance to Develop Novel Combination Drugs: A Case Study of Arbidol and Baicalein Against Main Protease of SARS-CoV-2 Li H, Su H, Komori A, Yang S, Luo H, Yang AWH, Sun X, Li H, Hung A, Zhao X. Pharmaceuticals (Basel). 2025 Jul 17;18(7):1054.
• Synthesis, Biological Evaluation, and In Silico Characterization of Novel Imidazothiadiazole-Chalcone Hybrids as Multi-Target Enzyme Inhibitors Alici H, Topuz S, Demir K, Taslimi P, Tahtaci H. Pharmaceuticals (Basel). 2025 Jun 26;18(7):962.
• In Silico Evaluation of Quinolone-Triazole and Conazole-Triazole Hybrids as Promising Antimicrobial and Anticancer Agents Suha HN, Almatarneh MH, Poirier RA, Uddin KM. Int J Mol Sci. 2025 Jul 14;26(14):6752.
• Integrated in silico identification of cholinesterase inhibitors from Nyctanthes arbor-tristis Jamal QMS, Alharbi AH, Ahmad V, Ahmad K. PLoS One. 2025 Jul 23;20(7):e0328457.
• Tapping the untapped: type II L-asparaginase from marine crustacean-derived Chryseomicrobium amylolyticum as a potential bio better for blood cancer therapy Lailaja VP, Sumithra TG, Sharma SRK, Mohammed MA, Sivan U, Anusree VN. Sci Rep. 2025 Jul 23;15(1):26759.
• Therapeutic exploration of novel reactive oxygen species-mediated anti-cancer mechanism by modulating electron transfer in respiratory complex III Hagras MA, Jager T. Med Oncol. 2025 Jul 22;42(8):366.
• Deciphering the differential impact of CDK4 mutations on abemaciclib binding in oral squamous cell carcinoma: a precision medicine approach Huang Y, Zhang M, Ni Y. Ir J Med Sci. 2025 Jul 21. doi: 10.1007/s11845-025-03994-5.
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• N‑Alkylated 5,5-Diphenylhydantoin Derivatives: Synthesis, X‑ray, Spectroscopic Characterization, Hirshfeld Surface Analysis, DFT, Molecular Docking, Molecular Dynamics Simulations, and Cholesterol Oxidase Binding Affinity Estimation Lamssane H, Haoudi A, Thiruvalluvar AA, Hökelek T, Varadharajan V, Chakroune S, Rodi YK, Mazzah A, Mague JT, Alanazi MM, El Monfalouti H, Sebbar NK. ACS Omega. 2025 Jul 7;10(27):29267-29284.
• Integrative in silico and Petra/Osiris/Molinspiration (POM) analysis of baicalein: identification of therapeutically relevant pharmacophores against keloid pathology Mishra AP, Tangsumranjit A, Nigam M, Chandra H, Almalki FA, Hadda TB, Waranuch N. Drug Target Insights. 2025 Jul 16;19:49-58.
• Metabolic profiling and antimicrobial activity of Bistorta amplexicaulis D. don by in-vitro implicated through computational studies Javid H, Yousuf U, Ul Qadir R, Magray JA, Wani BA, Islam T, Nawchoo IA, Gulzar S. Front Pharmacol. 2025 Jul 1;16:1575727.
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• “Heptadecanol” a phytochemical multi-target inhibitor of SMYD3 & GFPT2 proteins in non-small cell lung cancer: an in-silico & in-vitro investigation Ravi L, Jain P, K AK, M JK, Panda M, S H, Kareem MA, Sai KSY, Fathima A, Jensha V, Rai AA, Faizal HA, S R S, Ajith A, Yesudas D, S V, S V, Shetty R, Jha A, Janaki GS, George VH, Nithaniyal S, Kesavan MP, A SA, A SN. J Comput Aided Mol Des. 2025 Jul 14;39(1):49.
• Integrative bioinformatics and machine learning approaches reveal oxidative stress and glucose metabolism related genes as therapeutic targets and drug candidates in Alzheimer’s disease Noor F, Aslam S, Piras IS, Tremblay C, Beach TG, Serrano GE. Front Immunol. 2025 Jun 26;16:1572468.
• In silico identification of promising PD-L1 inhibitors from selected indian medicinal plants for treatment of triple negative breast cancer Ahmed SF, Hossain MS, Mondal A, Shahariar M, Sumya SA, Rizu NS, Barsha LHJ. PLoS One. 2025 Jul 10;20(7):e0327475.
• Exploration of effective pharmacological inhibitors for NS5 protein through computational approach: A strategy to combat the neglected Kyasanur forest disease virus Achappa S, Aldabaan NA, Alasmary M, Shaikh IA, Mahnashi MH, Desai SV, Muddapur UM, Khan AA, Mannasaheb BA. PLoS One. 2025 Jul 10;20(7):e0325613.
• A momentous progress update: epidermal growth factor receptor inhibitors as viable agents for combating cancer Jangra N, Sharma B, Kumar D, Kapoor A. RSC Med Chem. 2025 Jul 7. doi: 10.1039/d4md00799a.
• Integrated bioinformatics analysis identifies CHAD association with osteoporosis and in vitro chondrogenic effects of Wogonin Lan KF, Su WH, Zhong Y, Wu Y, Ye S, He D, Lai Y, Wang CCN, Mo A. Sci Rep. 2025 Jul 7;15(1):24262.
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• In evolution’s unending race: ancestral STING sensors in Salmo salar mediate intracellular bacterial detection and programmed cell death through evolutionarily conserved pathways Yañez AJ, Beltrán JF, Barrientos CA, Soto-Rauch G, Aguilar M, Isla A, Flores-Martin SN, Yañez FT, Yuivar Y, Ojeda A, Almendras F, Bustos P, Mancilla M. Front Immunol. 2025 Jun 18;16:1570871.
• An in silico evaluation of lorlatinib as a potential therapy for novel amino acid substitutions in the tyrosine kinase domain of the ALK protein associated with cancer Zapata Dongo RJ, Poterico JA, Fontana D, Mologni L, Alvarez-Chacon C, Rojas-Armas J, Calla J. Front Pharmacol. 2025 Jun 18;16:1605314.
• Synthesis of novel trans-2,3-dihydrofuran-pyrazole conjugates through molecular hybridization: molecular docking insights and evaluation of anti-inflammatory and anti-malarial activities Kumari G, Rani P, Dhillon S, Chahal M, Kumar B, Devi J, Aneja DK, Kinger M. BMC Chem. 2025 Jul 2;19(1):179.
• Harnessing animal model and computational experiments to discover antidiabetic compounds in Ficus racemosa Chowdhury ZM, Bhattacharjee A, Ahammad I, Hasan MK, Ahmed I, Hosen MB, Das KC, Keya CA, Salimullah M. BMC Complement Med Ther. 2025 Jul 2;25(1):215.
• Harnessing animal model and computational experiments to discover antidiabetic compounds in Ficus racemosa Chowdhury ZM, Bhattacharjee A, Ahammad I, Hasan MK, Ahmed I, Hosen MB, Das KC, Keya CA, Salimullah M. BMC Complement Med Ther. 2025 Jul 2;25(1):215.
• Genome-wide identification and in-silico characterization of phytopathogenic Taf14 gene in Fusarium oxysporum fungus, and fungicide repurposing Naim MD, Imtiaj A, Mollah MNH. PLoS One. 2025 Jul 2;20(7):e0326632.
• Exploring the potential role of GyrA inhibiting quinoline analog: an in silico study Ghosh S, Ramaiah S. Sci Rep. 2025 Jul 2;15(1):23136.
• Drug Repurposing for Targeting ISL LIM Homeobox 2 in Treatment of Endometriosis: A Computational Study Mahdian S, Favaedi R, Mikaeeli G, Moini A, Shahhoseini M. Int J Fertil Steril. 2025 May 14;19(3):277-283.
• DFT-Based Elucidation and Evaluation of Selenium-Modified Tacrine Derivatives: Theoretical and Physicochemical Insights for Alzheimer’s Disease Therapy Morais RB, Sacramento MD, Scimmi C, Lourenço DA, Kremer FS, Savegnago L, Alves D. Molecules. 2025 Jun 11;30(12):2553.
• Overcoming Clusterin-Induced Chemoresistance in Cancer: A Computational Study Using a Fragment-Based Drug Discovery Approach Caro EJGV, Gomez MC, Tsai PW, Tayo LL. Biology (Basel). 2025 May 30;14(6):639.
• Novel and efficient synthesis of 5-chloro-6-methoxy-3-(2-((1-(aryl)-1H-1,2,3-triazol-4-yl)methoxy)ethyl)benzo[d]isoxazole derivatives as new α-glucosidase inhibitors Mudireddy RR, Gundla R, Koraboina CP, Velavalapalli VM, Sarma Dhulipalla VV, Burle GS, Jonnalagadda SB, Katari NK. Biochem Biophys Rep. 2025 Jun 5;43:102074.
• In Silico molecular docking and molecular dynamic simulation of transferrin coated Phenytoin loaded SLNs with molecular targets of epilepsy Zeb A, Ali H, Khan JZ, Shah FA, Alattar A, Alanazi FE. PLoS One. 2025 Jun 20;20(6):e0325772.
• Phenyltriazole-based sulfonamides: novel dual-target agents against MRSA biofilms and resistant pathogens Hussien A, Musa A, Nour El-Din HT, Helal AM, Nagy YI, Ezzat HG, Attia AS, Mayhoub AS, Shalaby K, Parambi DGT, Elsebaie MM. RSC Adv. 2025 Jun 17;15(22):17186-17202.
• In Silico Bioprospection of Daniellia oliveri-Based Products as Quorum Sensing Modulators of Escherichia coli SdiA Dweba Y, Eleojo Aruwa C, Sabiu S. Biochem Res Int. 2025 Jun 9;2025:7191508.
• In-silico identification of novel inhibitors of human androgen receptors and prostrate-specific membrane antigen: a comprehensive target-based molecular docking, molecular dynamics simulation, and ADME-toxicity studies Osideko AO, Adedotun IO, Abdul-Hammed M, Badmos ST. In Silico Pharmacol. 2025 Jun 13;13(2):88.
• In-silico identification of novel inhibitors of human androgen receptors and prostrate-specific membrane antigen: a comprehensive target-based molecular docking, molecular dynamics simulation, and ADME-toxicity studies Osideko AO, Adedotun IO, Abdul-Hammed M, Badmos ST. In Silico Pharmacol. 2025 Jun 13;13(2):88.
• Neuraminidase as a novel therapeutic management strategy for Alzheimer’s disease: evidenced through molecular docking, molecular dynamic simulation and gene expression analysis Alzarea SI, Alsaidan OA, Alhassan HH, Alzarea AI, Alsahli TG, Alharbi M, Afzal M, Sadiq Mantargi MJ. Front Chem. 2025 May 30;13:1574702.
• Canthaxanthin downregulates EGFR in NSCLC: network pharmacology, molecular docking, dynamics simulations, ADMET, and in-vitro analysis Pant J, Mittal P, Singh L, Marwah H. Mol Divers. 2025 Jun 14. doi: 10.1007/s11030-025-11246-y.
• Discovery of novel compound IGYZT01060 for inhibition of IRAK-4 enzyme for the treatment of sepsis Shrivastava D, Gupta LK, Yerrapureddy AR, Nune Satya SK. Biotechnol Lett. 2025 Jun 14;47(3):62.
• Tolypothrix Strains (Cyanobacteria) as a Source of Bioactive Compounds with Anticancer, Antioxidant and Anti-Inflammatory Activity Teneva I, Batsalova T, Moten D, Petkova Z, Teneva O, Angelova-Romova M, Antova G, Dzhambazov B. Int J Mol Sci. 2025 May 26;26(11):5086.
• Dynamics understanding of novel solvated drug molecules against emerging Burkholderia Cepacia infections in immunocompromised patients Ahmad S, Ahmad F, Abideen SA, Khan K, Irfan M, Siddique F, Albekairi NA, Alshammari AM, Wei DQ. Results Chem. 2025 May:15.
• Orthogonal replication with optogenetic selection evolves yeast JEN1 into a mevalonate transporter Wegner SA, Jiang V, Cortez JD, Avalos JL. Mol Syst Biol. 2025 Jun 11. doi: 10.1038/s44320-025-00113-5.
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• In silico analysis of quorum sensing modulators: Insights into molecular docking and dynamics and potential therapeutic applications Alisaac A. PLoS One. 2025 Jun 9;20(6):e0325830.
• Anti-Tyrosinase and Radical Scavenging Activities of Selected Cassipourea Plants and Isolated 7-Methoxygeranin A: Traditional Use as Skin Lighteners Mpofana N, Paulse M, Yalo M, Dlova NC, Hussein A, Lanrewaju AA, Lukman HY, Aribisala JO, Rautenbach F, Marnewick JL, Sabiu S. J Exp Pharmacol. 2025 May 31;17:287-306.
• Introducing New Inhibitors of PAICS, a De Novo Purine Biosynthesis Enzyme, through Structure-Based Virtual Screening Chamani R, Darvand Araghi MH. Iran J Biotechnol. 2025 Jan 1;23(1):e3935.
• The Allosteric Inhibitor Pentachloropseudilin Inhibits Myosin 1C ATPase Activity and Recapitulates Retinitis Pigmentosa Phenotypes in Mice Radhakrishnan R, Martin R, Monsanto RDC, Lor A, Gruesen A, Leung M, Roehrich H, Keskin-Yilmaz N, Cureoglu S, Tsuprun V, van Kuijk FJ, Rohrer B, Knölker HJ, Lobo GP. ACS Omega. 2025 May 12;10(20):20817-20829.
• Inhibition of RPA32 and Cytotoxic Effects of the Carnivorous Plant Sarracenia purpurea Root Extract in Non-Small-Cell Lung Cancer Cells Chang KT, Chen YC, Lien Y, Huang YH, Huang CY. Plants (Basel). 2025 May 9;14(10):1426.
• In-silico evaluation of Azadirachta indica-derived Daucosterol against key viral proteins of Ebolavirus using ML and MD simulations approach Joshi T, Priyamvada P, Mathpal S, Sriram S, Madaan S, Ramaiah S, Anbarasu A. J Biol Phys. 2025 May 26;51(1):17.
• Innovative Silica-Supported Acid Catalyst for Sustainable Synthesis of Bioactive Pyrazoles: Insights into Mechanisms and Applications Aslam A, Uzma, Al Hoqani UH, Parveen M, Azmi SNH, Alam M. ACS Omega. 2025 May 8;10(19):19750-19763.
• Computational drug discovery of potential 5α-reductase phytochemical inhibitors and hair growth promotion using in silico techniques Hasannejad-Asl B, Pooresmaeil F, Azadi S, Najafi A, Esmaeili A, Bagheri-Mohammadi S, Kazemi B. Front Bioinform. 2025 May 6;5:1570101.
• In silico drug repurposing for potential HPV-induced skin wart treatment – A comparative transcriptome analysis Kashani N, Sabbaghian A, Ahmadi K, Aalikhani M. J Genet Eng Biotechnol. 2025 Jun;23(2):100485.
• Virtual screening and identification of potent phytoconstituents from Acorus calamus L. as inhibitors of Monkeypox virus infection Lakhani S, Rojmala JV, Chotai NM, Waghela BN, Thakor P. J Genet Eng Biotechnol. 2025 Jun;23(2):100487.
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• Synthesis, In-Silico Molecular Docking Studies, and In-Vitro Antimicrobial Evaluation of Isatin Scaffolds bearing 1, 2, 3-Triazoles using Click Chemistry Anand R, Yadav N, Mudgal D, Jindal S, Sengupta S, Kumar D, Singh J, Panday NK, Mishra V. Indian J Microbiol. 2025 Mar;65(1):405-423.
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• Anticancer Potential of Cymbopogon citratus L. Essential Oil: In Vitro and In Silico Insights into Mitochondrial Dysfunction and Cytotoxicity in Cancer Cells Maksimović T, Minda D, Șoica C, Mioc A, Mioc M, Colibășanu D, Lukinich-Gruia AT, Pricop MA, Jianu C, Gogulescu A. Plants (Basel). 2025 Apr 29;14(9):1341.
• Computer-Aided Discovery of Natural Compounds Targeting the ADAR2 dsRBD2-RNA Interface and Computational Modeling of Full-Length ADAR2 Protein Structure Ashley CN, Broni E, Pena-Martinez M, Wood CM, Kwofie SK, Miller WA 3rd. Int J Mol Sci. 2025 Apr 25;26(9):4075.
• Modeling the functionalized genistein-hyoscyamine derivatives Abd-ElSalam R, Khaled NA, Ibrahim MA. Sci Rep. 2025 May 13;15(1):16662.
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• Computational identification of aspartic protease inhibitors for antimalarial drug development against Plasmodium Vivax Alruwaili M, Alhassan HH, Almutary H, Tahir Ul Qamar M. Sci Rep. 2025 Apr 28;15(1):14824.
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• Harnessing Xylanase Potential in Thermothelomyces fergusii: Insights from Computational and Functional Analysis Waheed A, Chen Y, Su Y, Yan Y, Liu G. J Fungi (Basel). 2025 Mar 25;11(4):250.
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• Synthesis, Spectroscopic, DFT Calculation and Molecular Docking Studies of Indole Derivative Devar S, More S, Patil O, S M B, G Y N, Hanagodimath SM. J Fluoresc. 2025 Apr 14. doi: 10.1007/s10895-025-04301-2.
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• Inhibition potential of margolonone and isomargolonone against the dengue virus protease using molecular modeling approaches Choudhir G, Iram F, Israil, Shahid M, Shamsi A, Hassan MI, Islam A. Front Bioinform. 2025 Mar 26;5:1517115.
• Chemoinformatics analysis of Mangifera indica leaves extracted phytochemicals as potential EGFR kinase modulators Al Mashud MA, Kumer A, Jahan I, Somrat MMH, Talukder MEK, Rahman MM, Uddin AFMS, Harun-Or-Rashid M, Rahman MM, Harun-Ur-Rashid M, Shazly GA, Ali Younous Y. Front Chem. 2025 Mar 24;13:1524384.
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• Investigating the function and targeting of MET protein as an oncogene kinase in pancreatic ductal adenocarcinoma: A microarray data integration Askari N, Hadizadeh M, Sina M, Parvizpour S, Mousavi SZ, Shamsir MS. Bioimpacts. 2024 Oct 1;15:30187.
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• Identification of PTGR2 inhibitors as a new therapeutic strategy for diabetes and obesity Chang YC, Hsieh ML, Lee HL, Hee SW, Chang CF, Yen HY, Chen YA, Chen YR, Chou YW, Li FA, Ke YY, Chen SY, Hung MS, Hung AF, Huang JY, Chiu CH, Lin SY, Shih SF, Hsu CN, Hwang JJ, Yeh TK, Cheng TR, Liao KC, Laio D, Lin SW, Chen TY, Hu CM, Vogel U, Saar D, Kragelund BB, Tsou LK, Tseng YH, Chuang LM. EMBO Mol Med. 2025 May;17(5):938-966.
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• Fructose-responsive regulation by FruR in Faecalibacterium prausnitzii for its intestinal colonization Choi H, Cho SH, Park JH, Seok YJ. Commun Biol. 2025 Mar 13;8(1):426.
• Vitamin D3 potentiates antimicrobial and antibiofilm activities of streptomycin and thymoquinone against Pseudomonas aeruginosa Biswas P, Bose S, Chakraborty S. World J Microbiol Biotechnol. 2025 Mar 13;41(3):104.
• High-throughput screening of natural antiviral drug candidates against white spot syndrome virus targeting VP28 in Penaeus monodon: Computational drug design approaches Tahamid Tusar MT, Hossen Z, Gazi HR, Haq N, Jubayer AA, Islam MM, Lisa AK, Sikdar B, Haque ME. J Genet Eng Biotechnol. 2025 Mar;23(1):100455.
• Telomeric RNA quadruplexes as targets for cancer prevention: The therapeutic potential of agonodepsides Choudhir G, Kumar S, Shahid M, Shamsi A, Islam A. J Genet Eng Biotechnol. 2025 Mar;23(1):100454.
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• Assessment of antibacterial, nematicidal and herbicidal activities of Cautleya spicata (Sm.) Baker extracts, with chemical profiling using GC-MS Mahawer SK, Karakoti H, Kumar R, Prakash O, Kumar S, Rawat S, Rawat DS, Koli P, Chamoli S, Kumar P, Maslowiecka J, Isidorov VA, Ren Y. Sci Rep. 2025 Feb 28;15(1):7179.
• Virtual perspectives of sanguinarine on cancer prevention and treatment through molecular dynamic study Sharma V, Gupta A, Singh A, Tyagi S, Panday H, Srivastava S, Sridhar SB, Rab SO, Shukla SK. In Silico Pharmacol. 2025 Feb 25;13(1):33.
• Anti-proliferative effects of a polyherbal formulation on HL-60, HCT-116, and HeLa cell lines: a docking simulation and response surface design-aided study Egbuna C, Patrick-Iwuanyanwu KC, Onyeike EN, Khan J, AlDosari S, Jahan S, Adedokun KA, Imodoye SO, Bello IO, Uche CZ, Noreen S, Ifemeje JC. Front Chem. 2025 Feb 13;13:1487887.
• Design, Synthesis, and Computational Evaluation of 3,4-Dihydroquinolin-2(1H)-One Analogues as Potential VEGFR2 Inhibitors in Glioblastoma Multiforme Buhlak S, Abad N, Akachar J, Saffour S, Kesgun Y, Dik S, Yasin B, Bati-Ayaz G, Hanashalshahaby E, Türkez H, Mardinoglu A. Pharmaceuticals (Basel). 2025 Feb 8;18(2):233.
• Exploring Marine Natural Compounds: Innovative Therapeutic Candidates Against Chagas Disease Through Virtual Screening and Molecular Dynamics Maya-Ramírez CE, Saih A, Méndez Tenorio A, Wong Baeza C, Nogueda Torres B, Santiago Hernández JC. Life (Basel). 2025 Jan 28;15(2):192.
• Insight into molecular and mutational scrutiny of epilepsy associated gene Gabrg2 leading to novel computer-aided drug designing Naveed M, Hanif N, Aziz T, Waseem M, Alharbi M, Alshammari A, Alasmari AF. Sci Rep. 2025 Feb 25;15(1):6770.
• Targeting aldose reductase using natural African compounds as promising agents for managing diabetic complications Gakpey MEL, Aidoo SA, Jumah TA, Hanson G, Msipa S, Mbaoji FN, Bukola O, Tjale PC, Sangare M, Tebourbi H, Awe OI. Front Bioinform. 2025 Feb 6;5:1499255.
• Pterostilbene as a potent ESR-1 in breast cancer therapy: insights from network pharmacology, molecular docking, dynamics simulations, ADMET, and in vitro analysis Marwah H, Dewangan HK. Mol Divers. 2025 Feb 24. doi: 10.1007/s11030-025-11144-3.
• Discovery of a selective PI3Kα inhibitor via structure-based virtual screening for targeted colorectal cancer therapy Albassam H, Almutairi O, Alnasser M, Altowairqi F, Almutairi F, Alobid S. J Enzyme Inhib Med Chem. 2025 Dec;40(1):2468852.
• Bioactivity profiling of Sanghuangporus lonicerinus: antioxidant, hypoglycaemic, and anticancer potential via in-vitro and in-silico approaches Gafforov Y, Bekić S, Yarasheva M, Mišković J, Živanović N, Chen JJ, Petri E, Abdullaev B, Rapior S, Lim YW, Abdullaev I, Abbasi AM, Ghosh S, Wan-Mohtar WAAQI, Rašeta M. J Enzyme Inhib Med Chem. 2025 Dec;40(1):2461185.
• Phenazine Scaffolds as a Potential Allosteric Inhibitor of LasR Protein in Pseudomonas aeruginosa Nketia PB, Manu P, Osei-Poku P, Kwarteng A. Bioinform Biol Insights. 2025 Feb 20;19:11779322251319594.
• Identifying natural inhibitors against FUS protein in dementia through machine learning, molecular docking, and dynamics simulation Li D. Front Neuroinform. 2025 Feb 5;18:1439090.
• Discovering broad-spectrum inhibitors for SARS-CoV-2 variants: a cheminformatics and biophysical approach targeting the main protease Alqahtani SM. Front Pharmacol. 2025 Feb 5;16:1459581.
• Targeting beta-lactamase activity with Oxacyclohexadecan-2-one in carbapenem-resistant uropathogenic E. coli: A molecular simulation approach Balaji P, N MP, Bhaskar M E, R G, Paul SFD, R M. PLoS One. 2025 Feb 18;20(2):e0317941.
• Repurposing doxycycline for the inhibition of monkeypox virus DNA polymerase: a comprehensive computational study Yousaf MA, Michel M, Khan AT, Noreen M, Bano S. In Silico Pharmacol. 2025 Feb 13;13(1):27.
• Exploration of Antioxidative, Antidiarrheal, and Antihyperglycemic Properties of Artocarpus chama Leaves Along With In Silico Analysis Hossen MS, Refat KMNH, Faruque M, Kundu P, Karmakar UK. Biomed Res Int. 2025 Jan 28;2025:9930195.
• Deciphering the Withania somnifera alkaloids potential for cure of neurodegenerative disease: an in-silico study Chen R, Zhang D, Chaudhary AA, Khan SU, Vohra S, Vohra Y, Li N, Khan S. AMB Express. 2025 Feb 13;15(1):29.
• Identification of a TonB-Dependent Siderophore Receptor as a Novel Anti-Biofilm Target and Virtual Screening for Its Inhibitor in Pseudomonas fluorescens PF08 Shen T, Cao C, Zhu R, Chen J, Wang F, Wang Y. Foods. 2025 Feb 6;14(3):531.
• Unveiling the Multitarget Potential of a Rare Caffeoyl Ester from Artemisia capillaris for Diabetes Mellitus: An Integrated In Vitro and In Silico Study Islam MN, Ha MT, Min BS, Choi JS, Jung HA. Int J Mol Sci. 2025 Feb 2;26(3):1286.
• A hybrid machine learning framework for functional annotation of mitochondrial glutathione transport and metabolism proteins in cancers Kennedy L, Sandhu JK, Harper ME, Cuperlovic-Culf M. BMC Bioinformatics. 2025 Feb 11;26(1):48.
• Molecular modelling and experimental validation of mangiferin and its related compounds as quorum sensing modulators of Pseudomonas aeruginosa Nortje NQ, Aribisala JO, Pillay C, Sabiu S. Arch Microbiol. 2025 Feb 8;207(3):53.
• Molecular docking and simulation analysis of c-KIT and PDGFRα with phytochemicals as dual inhibitors for GIST Khattabi KE, Lemriss S, Jaoudi RE, Zouaidia F. Bioinformation. 2024 Sep 30;20(9):974-979.
• Identification and prioritization of novel therapeutic candidates against glutamate racemase from Klebsiella pneumoniae Kumar A, Anjum F, Hassan MI, Shamsi A, Singh RP. PLoS One. 2025 Feb 6;20(2):e0317622.
• Rhodoquinone carries electrons in the mammalian electron transport chain Valeros J, Jerome M, Tseyang T, Vo P, Do T, Fajardo Palomino D, Grotehans N, Kunala M, Jerrett AE, Hathiramani NR, Mireku M, Magesh RY, Yenilmez B, Rosen PC, Mann JL, Myers JW, Kunchok T, Manning TL, Boercker LN, Carr PE, Munim MB, Lewis CA, Sabatini DM, Kelly M, Xie J, Czech MP, Gao G, Shepherd JN, Walker AK, Kim H, Watson EV, Spinelli JB. Cell. 2025 Feb 20;188(4):1084-1099.e27.
• Molecular Docking Appraisal of Pleurotus ostreatus Phytochemicals as Potential Inhibitors of PI3K/Akt Pathway for Breast Cancer Treatment Effiong ME, Bella-Omunagbe M, Afolabi IS, Chinedu SN. Bioinform Biol Insights. 2025 Feb 3;19:11779322251316864.
• Multi-scale computational modeling to identify novel chemical scaffolds as trehalose-6-phosphate phosphatase inhibitors to combat Burkholderia pseudomallei Noor S, Aljasir MA, Bashir M, Khan K, Ahmad S, Abideen SA, Khan S, Siddique F, Ahmad H, Ghani K, Iqbal M, Irfan M, Khan A, Wei DQ. In Silico Pharmacol. 2025 Feb 1;13(1):21.
• Exploring the anticancer potential of Hewittia malabarica through phytochemical analysis and molecular docking study Thozhukkad Moosaripparambil S, Vadakkadath Meethal K. Sci Rep. 2025 Feb 3;15(1):4088.
• Identification of natural phytochemicals as AKT2 inhibitors using molecular docking and dynamics simulations as potential cancer therapeutics Paul JK, Azmal M, Haque Shohan MN, Mrinmoy M, Newaz Been Haque AS, Talukder OF, Ghosh A. Heliyon. 2025 Jan 10;11(2):e41897.
• Repurposing brucine as a chemopreventive agent in mammary gland carcinoma: Regulating lactate transport through MCT-4 Zaidi AK, Kumar A, Kumar R, Singh J, Yadav S, Sonkar AB, Kumar D, Shrivastava NK, Ansari MN, Saeedan AS, Kaithwas G. Toxicol Rep. 2025 Jan 10;14:101902.
• Fragment optimized chalcone derivatives targeting OmpA protein as a therapeutic approach against multidrug resistant Acinetobacter baumannii Naveed M, Abid A, Aziz T, Saleem A, Arshad A, Javed K, Rehman HM, Nabi G, Al-Harbi M, Alasmari AF. Sci Rep. 2025 Jan 31;15(1):3917.
• The Intricate Mechanisms of Functional Foods Oyster Mushroom and Fenugreek on Type 2 Diabetic Animal Model Razon AH, Alauddin M, Farzana N, Mazumdar S, Amin MR, Tusher MMH, Asrafuzzaman M, Hasan N, Rahman M, Saiedullah M, Rokeya B, Faruque MO. J Diabetes Res. 2024 Dec 9;2024:6209785.
• Exploration of alcohol dehydrogenase EutG from Bacillus tropicus as an eco-friendly approach for the degradation of polycyclic aromatic compounds Naveed M, Iqbal F, Aziz T, Saleem A, Javed T, Afzal M, Waseem M, Alharbi M, Albekairi TH. Sci Rep. 2025 Jan 28;15(1):3466.
• Gastroprotective properties of flavonoid-rich extract of Pulicaria odora against ethanol-induced gastric ulcer in mice Boudebbaz K, Brouk M, Laalem R, Zabaiou N. Heliyon. 2025 Jan 4;11(1):e41625.
• Molecular docking and molecular dynamics simulation studies of inhibitor candidates against Anopheles gambiae 3-hydroxykynurenine transaminase and implications on vector control Adedeji EO, Ogunlana OO, Oduselu GO, Koenig R, Adebiyi E, Soremekun OS, Fatumo S. Heliyon. 2025 Jan 2;11(1):e41633.
• Multifaceted Analysis of Lactobacillus plantarum DMR14 Reveals Promising Antidiabetic Properties Through In Vivo Assays and Molecular Simulations Islam S, Biswas S, Islam MA, Biswas J, Dutta AK, Mohiuddin GG, Saleh MA, Zaman S. J Cell Mol Med. 2025 Jan;29(2):e70347.
• Natural Product Identification and Molecular Docking Studies of Leishmania Major Pteridine Reductase Inhibitors Arthur MN, Hanson G, Broni E, Sakyi PO, Mensah-Brown H, Miller WA 3rd, Kwofie SK. Pharmaceuticals (Basel). 2024 Dec 24;18(1):6.
• Structure-Based Discovery of MolPort-137: A Novel Autotaxin Inhibitor That Improves Paclitaxel Efficacy Rai P, Clark CJ, Kardam V, Womack CB, Thammathong J, Norman DD, Tigyi GJ, Bicker K, Weissmiller AM, Dubey KD, Banerjee S. Int J Mol Sci. 2025 Jan 12;26(2):597.
• Exploring the antifungal potential of Cannabis sativa-derived stilbenoids and cannabinoids against novel targets through in silico protein interaction profiling Kırboğa KK, Karim A, Küçüksille EU, Rudrapal M, Khan J, Achar RR, Silina E, Manturova N, Stupin V. Front Chem. 2025 Jan 6;12:1515424.
• Synthesis, characterization, and computational evaluation of some synthesized xanthone derivatives: focus on kinase target network and biomedical properties Muslim WT, Mohammad LJ, Naji MM, Karimi I, Al-Sabti MD, Jabir M, Najm MAA, Schiöth HB. Front Pharmacol. 2025 Jan 3;15:1511627.
• The discovery of a new nonbile acid modulator of Takeda G protein-coupled receptor 5: An integrated computational approach Salam R, Bakker M, Krutáková M, Štefela A, Pávek P, Duintjer Tebbens J, Zitko J. Arch Pharm (Weinheim). 2025 Jan;358(1):e2400423.
• Inhibitory Activity of N- and S-Functionalized Monoterpene Diols Towards Monoamine Oxidases A and B Podturkina AV, Ardashov OV, Soldatova YV, Poletaeva DA, Smolina AV, Vasyuchenko EP, Vyatkin YV, Li-Zhulanov NS, Faingold II, Salakhutdinov NF, Volcho KP. Int J Mol Sci. 2024 Dec 26;26(1):97.
• In silico design and computational screening of berberine derivatives for potential antidiabetic activity through allosteric activation of the AMPK pathway Kakoti BB, Zothantluanga JH, Deka K, Halder RK, Roy D. In Silico Pharmacol. 2025 Jan 7;13(1):12.
• Exploring caffeine as a disruptor of membrane integrity and genomic stability in Staphylococcus aureus: functional and in silico analysis Beulah KC, Prasanna A, Karunakar P, Rao AS, More SS, Nair A. Arch Microbiol. 2025 Jan 8;207(2):28.
• Toxic Effects of Lead Exposure on Freshwater Climbing Perch, Anabas testudineus, and Bioremediation Using Ocimum sanctum Leaf Powder Saha NC, Chatterjee A, Banerjee P, Bhattacharya R, Sadhu A, Pastorino P, Saha S. Toxics. 2024 Dec 20;12(12):927.
• Organic Sunscreens-Is Their Placenta Permeability the Only Issue Associated with Exposure During Pregnancy? In Silico Studies of Sunscreens’ Placenta Permeability and Interactions with Selected Placental Enzymes Sobańska AW, Sobański AM. Molecules. 2024 Dec 11;29(24):5836.
• Exploration of the Biochemistry of Mustard Seed Meals: A Phytochemical and In Silico Perspective Garg S, Gairola K, Punetha H, Gangola S. Foods. 2024 Dec 20;13(24):4130.
• An In Silico Investigation of the Pathogenic G151R G Protein-Gated Inwardly Rectifying K+ Channel 4 Variant to Identify Small Molecule Modulators Pitsillou E, Liang JJ, Kino N, Lockwood JL, Hung A, El-Osta A, AbuMaziad AS, Karagiannis TC. Biology (Basel). 2024 Nov 29;13(12):992.
• Exploring pyrazolines as potential inhibitors of NSP3-macrodomain of SARS-CoV-2: synthesis and in silico analysis Joshi R, Gaikwad H, Soge B, Alshammari A, Albekairi NA, Kabra A, Yashwante U, Kolte B, Lokhande P, Meshram RJ. Sci Rep. 2025 Jan 4;15(1):767.
• Novel Naphthyridones Targeting Pannexin 1 for Colitis Management Hsueh WY, Wu YL, Weng MT, Liu SY, Santavanond JP, Liu YC, Lin CI, Lai CN, Lu YR, Hsu JY, Gao HY, Lee JC, Wei SC, Lyu PC, Poon IKH, Hsieh HP, Chiu YH. Adv Sci (Weinh). 2025 Feb;12(7):e2411538.
• Hepatoprotective effects of olive leaf extract against carbon tetrachloride-induced oxidative stress: in vivo and in-silico insights into the Nrf2-NFκB pathway Buzdar JA, Shah QA, Khan MZ, Zaheer A, Shah T, Ataya FS, Fouad D. J Mol Histol. 2024 Dec 14;56(1):42.
• Hepatoprotective effects of olive leaf extract against carbon tetrachloride-induced oxidative stress: in vivo and in-silico insights into the Nrf2-NFκB pathway Buzdar JA, Shah QA, Khan MZ, Zaheer A, Shah T, Ataya FS, Fouad D. J Mol Histol. 2024 Dec 14;56(1):42.
• Repurposing raltegravir for reducing inflammation and treating cancer: a bioinformatics analysis Nikfarjam Z, Rakhshi R, Zargari F, Aalikhani M, Hasan-Abad AM, Bazi Z. Sci Rep. 2024 Dec 5;14(1):30349.
• An In Silico Approach to Discover Efficient Natural Inhibitors to Tie Up Epstein-Barr Virus Infection Das A, Mumu M, Rahman T, Sayeed MA, Islam MM, Alawneh JI, Hassan MM. Pathogens. 2024 Oct 25;13(11):928.
• Effect of drying conditions on the chemical compositions, molecular docking interactions and antioxidant activity of Hedychium spicatum Buch.-Ham. Rhizome essential oil Gangwar A, Tewari G, Pande C, Prakash O, Kanyal B, Tewari LM, Joshi M, Siddiqui A. Sci Rep. 2024 Nov 19;14(1):28568.
• Natural AI-based drug designing by modification of ascorbic acid and curcumin to combat buprofezin toxicity by using molecular dynamics study Sadia H, Qureshi IZ, Naveed M, Aziz T, Alharbi M, Alasmari AF, Albekairi TH. Sci Rep. 2024 Nov 18;14(1):28445.
• Isolation, characterization and pharmacological investigations of secondary metabolites from Aspergillus ficuum via experimental and computational techniques Shah ZA, Khan K, Shah T, Ahmad N, Khan A. RSC Adv. 2024 Nov 15;14(49):36527-36537.
• Integrated virtual screening and MD simulation study to discover potential inhibitors of mycobacterial electron transfer flavoprotein oxidoreductase Arshad K, Salim J, Talat MA, Ashraf A, Kanwal N. PLoS One. 2024 Nov 15;19(11):e0312860.
• Riddelline from Tamarix articulate as a potential anti-bacterial lead compound for novel antibiotics discovery: A comprehensive computational and toxicological studies Alnuqaydan AM. PLoS One. 2024 Nov 14;19(11):e0310319.
• Computer-Aided Discovery of Abrus precatorius Compounds With Anti-Schistosomal Potential Shoko R, Mazadza A. Biomed Eng Comput Biol. 2024 Nov 10;15:11795972241294112.
• Network pharmacology and bioinformatic integrative analysis reveals candidate gene targets and potential therapeutic of East Kalimantan propolis against hepatocellular carcinoma Kustiawan PM, Siregar KAAK, Jauhar MM, Ramadhan D, Mardliyati E, Syaifie PH. Heliyon. 2024 Oct 19;10(21):e39142.
• Synthesis and Docking Studies of Novel Spiro[5,8-methanoquinazoline-2,3′-indoline]-2′,4-dione Derivatives Faragó T, Mészáros R, Wéber E, Palkó M. Molecules. 2024 Oct 29;29(21):5112.
• Potential Target Metabolites From Gut Microbiota Against Hepatocellular Carcinoma: A Network Pharmacology and Molecular Docking Study Aslam S, Qasim M, Noor F, Shahid M, Ashfaq UA, Munir S, Al-Harthi HF, Mashraqi MM, Waqas U, Khurshid M. Int J Microbiol. 2024 Oct 29;2024:4286228.
• Computational identification of PDL1 inhibitors and their cytotoxic effects with silver and gold nanoparticles Ali SH, Ali H, Aziz MA. Sci Rep. 2024 Nov 4;14(1):266105.
• Unveiling the apoptotic potential of antioxidant-rich Bangladeshi medicinal plant extractives and computational modeling to identify antitumor compounds Haque MU, Alam AK, Islam Shovon MT, Sujon KM, Hasan Maruf MM, Kabir SR, Faisal Hoque KM, Reza MA. Heliyon. 2024 Oct 2;10(20):e38885.
• Anti colorectal cancer activity and in silico studies of novel pyridine nortopsentin analog as cyclin dependent kinase 6 inhibitor Abdelmegeed H, Abo-Salem HM, Zayed EM, El-Sawy ER. Sci Rep. 2024 Nov 1;14(1):26327.
• Surface plasmon resonance, molecular docking, and molecular dynamics simulation studies of lysozyme interaction with tannic acid Türkoğlu EA, Taştekil I, Özbek Sarica P. Food Sci Nutr. 2024 Jul 22;12(10):7392-7404.
• Oxidative Stress, Inflammation, and Altered Lymphocyte E-NTPDase Are Implicated in Acute Dyslipidemia in Rats: Protective Role of Arbutin Alruhaimi RS, Hussein OE, Alnasser SM, Germoush MO, Alotaibi M, Hassanein EHM, El Mohtadi M, Mahmoud AM. Pharmaceuticals (Basel). 2024 Oct 8;17(10):1343.
• In Silico Identification of Potential Inhibitors of SARS-CoV-2 Main Protease (Mpro) Hernández-Serda MA, Vázquez-Valadez VH, Aguirre-Vidal P, Markarian NM, Medina-Franco JL, Cardenas-Granados LA, Alarcón-López AY, Martínez-Soriano PA, Velázquez-Sánchez AM, Falfán-Valencia RE, Angeles E, Abrahamyan L. Pathogens. 2024 Oct 11;13(10):887.
• Quercetin as a Modulator of PTPN22 Phosphomonoesterase Activity: A Biochemical and Computational Evaluation Sulyman AO, Yusuf TNA, Aribisala JO, Ibrahim KS, Ajani EO, Ajiboye AT, Sabiu S, Singh K. Curr Issues Mol Biol. 2024 Oct 3;46(10):11156-11175.
• Screening Antioxidant Components in Yiwei Decoction Using Spectrum-Effect Relationship and Network Pharmacology Zhang L, Zhu W. J Anal Methods Chem. 2024 Oct 16;2024:5514265.
• Molecular insights and inhibitory dynamics of flavonoids in targeting Pim-1 kinase for cancer therapy Alhadrami HA, Sayed AM, Hassan HM, Alhadrami AH, Rateb ME. Front Pharmacol. 2024 Oct 7;15:1440958.
• Synthesis and biological evaluation of novel D-ring fused steroidal N(2)-substituted-1,2,3-triazoles Tenjović B, Bekić S, Ćelić A, Petri E, Scholda J, Kopp F, Sakač M, Nikolić A. RSC Med Chem. 2024 Oct 18. doi: 10.1039/d4md00297k.
• Network analysis and molecular modeling studies of pinocembrin a bioactive phytochemical of Dodonaea viscosa against Parkinson’s disease Priya M, Zochedh A, Mohan YS, Chandran K, Arumugam K, Sultan AB. In Silico Pharmacol. 2024 Oct 10;12(2):91.
• Synthesis of designed new 1,3,4-oxadiazole functionalized pyrano [2,3-f] chromene derivatives and their antimicrobial activities Alatawi K, Qarah AF, Alharbi H, Alisaac A, Abualnaja MM, Attar RMS, Alsoliemy A, El-Metwaly NM. Heliyon. 2024 Sep 25;10(19):e38294.
• Fructose-1,6-bisphosphate reverses hypotensive effect caused by L-kynurenine in Wistar male rats Catarina AV, Branchini G, Caceres RA, Fernandes RS, Costa BP, Machado KLG, Becker T, Ferreira LF, Rigatto K, de Oliveira JR, Nunes FB. Physiol Rep. 2024 Oct;12(19):e70033.
• Exploring common pathogenic association between Epstein Barr virus infection and long-COVID by integrating RNA-Seq and molecular dynamics simulations Kanwal A, Zhang Z. Front Immunol. 2024 Sep 26;15:1435170.
• Therapeutic potential of Leea asiatica: Chemical isolation and validation of ethnomedicinal claims through in vitro and in silico assessment of antioxidant and anti-inflammatory properties Joshi KR, Devkota HP, Al-Mutairi KA, Sugimura K, Yahara S, Khadka R, Thapa S, Shekh MU, Poudel S, Watanabe T. Heliyon. 2024 Sep 18;10(19):e38074.
• Bioinformatics and Chemoinformatics Analysis Explored the Role of Linum usitatissimum in Diabetic Heart Conditions: Experimental Analysis in H9c2 Rat Embryonic Cardiomyocytes Cell Lines Safavi K, Hajibabaie F, Abedpoor N. J Med Signals Sens. 2024 Sep 2;14:27.
• Insights on mining the pangenome of Sphingobacterium thalpophilum NMS02 S296 from the resistant banana cultivar Pisang lilin confirms the antifungal action against Fusarium oxysporum f. sp. cubense Ajesh BR, Sariga R, Nakkeeran S, Renukadevi P, Saranya N, Alkahtani S. Front Microbiol. 2024 Sep 19;15:1443195.
• Dual effects of ipecac alkaloids with potent antiviral activity against foot-and-mouth disease virus as replicase inhibitors and direct virucides Pantanam A, Mana N, Semkum P, Lueangaramkul V, Phecharat N, Lekcharoensuk P, Theerawatanasirikul S. Int J Vet Sci Med. 2024 Oct 1;12(1):134-147.
• Unveiling the anticancer potential of Anamirta cocculus (L.) Wight& Arn.: Evidences from cytotoxicity studies, apoptosis analysis, and molecular docking Thozhukkad Moosaripparambil S, Vadakkadath Meethal K. 3 Biotech. 2024 Oct;14(10):245.
• Employing Hexahydroquinolines as Pf CDPK4 Inhibitors to Combat Malaria Transmission: An Advanced Computational Approach Oduselu GO, Elebiju OF, Ogunnupebi TA, Akash S, Ajani OO, Adebiyi E. Adv Appl Bioinform Chem. 2024 Sep 23;17:83-105.
• Molecular Targets of Minor Cannabinoids in Breast Cancer: In Silico and In Vitro Studies Almeida CF, Palmeira A, Valente MJ, Correia-da-Silva G, Vinggaard AM, Sousa ME, Teixeira N, Amaral C. Pharmaceuticals (Basel). 2024 Sep 21;17(9):1245.
• Computational Mutagenesis and Inhibition of Staphylococcus aureus AgrA LytTR Domain Using Phenazine Scaffolds: Insight From a Biophysical Study Manu P, Nketia PB, Osei-Poku P, Kwarteng A. Biomed Res Int. 2024 Sep 18;2024:8843954.
• Thymol and carvacrol derivatives as anticancer agents; synthesis, in vitro activity, and computational analysis of biological targets Alamri MA, Abdel-Kader MS, Salkini MA, Alamri MA. RSC Adv. 2024 Sep 25;14(42):30662-30672.
• Mechanistic Regulation of Epidermal Growth Factor and Hormonal Receptors by Kinase Inhibitors and Organofluorines in Breast Cancer Therapy Singh J, Khanduja KL, Dahiya D, Avti PK. Cell Biochem Biophys. 2024 Sep 24. doi: 10.1007/s12013-024-01546-9.
• Identification and characterization of a small molecule BFstatin inhibiting BrpR, the transcriptional regulator for biofilm formation of Vibrio vulnificus Lee H, Hwang SH, Shin H, Ha NC, Wang Q, Choi SH. Front Microbiol. 2024 Sep 9;15:1468567.
• Marine natural compounds as potential CBP bromodomain inhibitors for treating cancer: an in-silico approach using molecular docking, ADMET, molecular dynamics simulations and MM-PBSA binding free energy calculations Ali ML, Noushin F, Azme E, Hasan MM, Hoque N, Metu AF. In Silico Pharmacol. 2024 Sep 18;12(2):85.
• Characterization of Cationic Amino Acid Binding Protein from Candidatus Liberibacter Asiaticus and in Silico Study to Identify Potential Inhibitor Molecules Lonare S, Gupta DN, Kaur H, Rode S, Verma S, Gubyad M, Ghosh DK, Kumar P, Sharma AK. Protein J. 2024 Oct;43(5):967-982.
• Emergence of transmissible SARS-CoV-2 variants with decreased sensitivity to antivirals in immunocompromised patients with persistent infections Nooruzzaman M, Johnson KEE, Rani R, Finkelsztein EJ, Caserta LC, Kodiyanplakkal RP, Wang W, Hsu J, Salpietro MT, Banakis S, Albert J, Westblade LF, Zanettini C, Marchionni L, Soave R, Ghedin E, Diel DG, Salvatore M. Nat Commun. 2024 Sep 18;15(1):7999.
• A network pharmacology-based approach to understand the mechanism of action of anti-mycobacterial activity of Acacia nilotica: a modelling and experimental study Suresh M, Sai KV, Mitra K, Ravindran R, Doble M. Mol Divers. 2024 Sep 18. doi: 10.1007/s11030-024-10985-8.
• A cheminformatics and network pharmacology approach to elucidate the mechanism of action of Mycobacterium tuberculosis γ-carbonic anhydrase inhibitors Manaithiya A, Bhowmik R, Bhattacharya K, Ray R, Shyamal SS, Carta F, Supuran CT, Parkkila S, Aspatwar A. Front Pharmacol. 2024 Sep 2;15:1457012.
• Discovery, lead identification and exploration of potential oxadiazole derivatives in targeting STAT3 as anti-cancer agents Panwar V, SenGupta S, Kumar S, Singh PP, Kumar A, Azizov S, Gupta MK, Kumar D. In Silico Pharmacol. 2024 Sep 14;12(2):83.
• Identification and biophysical characterization of potential phytochemical inhibitors of carboxyl/choline esterase from Helicoverpa armigera for advancing integrated pest management strategies Kaur H, Singh S, Kathott Prakash S, Rode S, Lonare S, Kumar R, Kumar P, Kumar Sharma A, Ramamurthy PC, Singh J, Khan NA. Sci Rep. 2024 Sep 16;14(1):21596.
• Inhibition of Monkeypox Virus DNA Polymerase Using Moringa oleifera Phytochemicals: Computational Studies of Drug-Likeness, Molecular Docking, Molecular Dynamics Simulation and Density Functional Theory Yousaf MA, Basheera S, Sivanandan S. Indian J Microbiol. 2024 Sep;64(3):1057-1074.
• Predicting of novel homoserine dehydrogenase inhibitors against Paracoccidioides brasiliensis: integrating in silico and in vitro approaches Tartari JC, Khan A, da Silva Andrade JG, Vilugron Rodrigues FA, Alves Bueno PS, Souza Lima D, Canduri F, Freitas Gauze G, Kioshima ÉS, Vicente Seixas FA. Future Microbiol. 2024;19(17):1475-1488.
• Characterization and Cytotoxic Assessment of Bis(2-hydroxy-3-carboxyphenyl)methane and Its Nickel(II) Complex Ahmed AH, Althobaiti IO, Alenezy EK, Asiri YM, Ghalab S, Hussein OA. Molecules. 2024 Sep 6;29(17):4239.
• Short Communication: Novel Di- and Triselenoesters as Effective Therapeutic Agents Inhibiting Multidrug Resistance Proteins in Breast Cancer Cells Radomska D, Czarnomysy R, Marciniec K, Nowakowska J, Domínguez-Álvarez E, Bielawski K. Int J Mol Sci. 2024 Sep 8;25(17):9732.
• Exploring fatty acids from royal jelly as a source of histone deacetylase inhibitors: from the hive to applications in human well-being and health Aparecida Dos Santos France F, Maeda DK, Rodrigues AB, Ono M, Lopes Nogueira Marchetti F, Marchetti MM, Faustino Martins AC, Gomes RDS, Rainho CA. Epigenetics. 2024 Dec;19(1):2400423.
• The food-borne carcinogenic 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) disrupts circadian rhythms and ameliorated by pterostilbene (PSB) in Caenorhabditis elegans Chang CH, Yen PL, Pan MH, Liao VH. Arch Toxicol. 2024 Dec;98(12):4131-4141.
• Novel 3,6-Disubstituted Pyridazine Derivatives Targeting JNK1 Pathway: Scaffold Hopping and Hybridization-Based Design, Synthesis, Molecular Modeling, and In Vitro and In Vivo Anticancer Evaluation Shaalan MM, Osman EEA, Attia YM, Hammam OA, George RF, Naguib BH. ACS Omega. 2024 Aug 19;9(35):37310-37329.
• Identification of Hub of the Hub-Genes From Different Individual Studies for Early Diagnosis, Prognosis, and Therapies of Breast Cancer Alam MS, Sultana A, Kibria MK, Khanam A, Wang G, Mollah MNH. Bioinform Biol Insights. 2024 Sep 4;18:11779322241272386.
• Investigation of Host-Guest Inclusion Complex of Mephenesin with α-Cyclodextrin for Innovative Application in Biological System Debnath S, Ghosh B, Mondal M, Roy N, Mallick K, Maji J, Sahana S, Sinha A, Dey S, Kumar A, Roy MN. ACS Omega. 2024 Aug 15;9(34):36066-36075.
• Docking-Based Virtual Screening Method for Selecting Natural Compounds with Synergistic Inhibitory Effects Against Cancer Signalling Pathways Using a Multi-Target Approach Sardarpour N, Goodarzi Z, Gharaghani S. Iran J Biotechnol. 2024 Apr 1;22(2):e3718.
• Anti-Skin Aging Potential, Antibacterial Activity, Inhibition of Single-Stranded DNA-Binding Protein, and Cytotoxic Effects of Acetone-Extracted Passiflora edulis (Tainung No. 1) Rind Extract on Oral Carcinoma Cells Huang YH, Huang CY. Plants (Basel). 2024 Aug 8;13(16):2194.
• A novel heuristic of rigid docking scores positively correlates with full-length nuclear receptor LRH-1 regulation Haratipour Z, Foutch D, Blind RD. Comput Struct Biotechnol J. 2024 Jul 30;23:3065-3080.
• Computational investigations of potential inhibitors of monkeypox virus envelope protein E8 through molecular docking and molecular dynamics simulations Das R, Bhattarai A, Karn R, Tamang B. Sci Rep. 2024 Aug 23;14(1):19585.
• Exploring Bryophyllum pinnatum compounds as potential inhibitors for Vespula vulgaris allergen proteins: A systematic computational approach Islam S, Shibly AZ. Heliyon. 2024 Jul 22;10(15):e34713.
• Assessing anti oxidant, antidiabetic potential and GCMS profiling of ethanolic root bark extract of Zanthoxylum rhetsa (Roxb.) DC: Supported by in vitro, in vivo and in silico molecular modeling Barman AK, Mahadi S, Hossain MA, Begum R, Acharyya RN, Alam M, Rahman MH, Biswas NN, Hossain ASMM. PLoS One. 2024 Aug 19;19(8):e0304521.
• Identification of molecular targets and small drug candidates for Huntington’s disease via bioinformatics and a network-based screening approach Hossain MR, Tareq MMI, Biswas P, Tauhida SJ, Bibi S, Zilani MNH, Albadrani GM, Al-Ghadi MQ, Abdel-Daim MM, Hasan MN. J Cell Mol Med. 2024 Aug;28(16):e18588.
• Unearthing phytochemicals as natural inhibitors for pantothenate synthetase in Mycobacterium tuberculosis: A computational approach Chouhan M, Tiwari PK, Mishra R, Gupta S, Kumar M, Almuqri EA, Ibrahim NA, Basher NS, Chaudhary AA, Dwivedi VD, Verma D, Kumar S. Front Pharmacol. 2024 Jul 29;15:1403900.
• Predictive identification and design of potent inhibitors targeting resistance-inducing candidate genes from E. coli whole-genome sequences Aborode AT, Kumar N, Olowosoke CB, Ibisanmi TA, Ayoade I, Umar HI, Jamiu AT, Bolarinwa B, Olapade Z, Idowu AR, Adelakun IO, Onifade IA, Akangbe B, Abacheng M, Ikhimiukor OO, Awaji AA, Adesola RO. Front Bioinform. 2024 Jul 26;4:1411935.
• In silico screening for potential inhibitors from the phytocompounds of Carica papaya against Zika virus NS5 protein Kumaree KK, Anthikapalli NVA, Prasansuklab A. F1000Res. 2024 Jun 25;12:655.
• In silico evaluation of potential breast cancer receptor antagonists from GC-MS and HPLC identified compounds in Pleurotus ostreatus extracts Effiong ME, Bella-Omunagbe M, Afolabi IS, Chinedu SN. RSC Adv. 2024 Aug 9;14(33):23744-23771.
• Investigation of the Anti-Inflammatory Properties of Bioactive Compounds from Olea europaea: In Silico Evaluation of Cyclooxygenase Enzyme Inhibition and Pharmacokinetic Profiling Karagiannis TC, Ververis K, Liang JJ, Pitsillou E, Kagarakis EA, Yi DTZ, Xu V, Hung A, El-Osta A. Molecules. 2024 Jul 26;29(15):3502.
• Pilot-Scale Screening of Clinically Approved Drugs to Identify Uridine Insertion/Deletion RNA Editing Inhibitors in Trypanosoma brucei Rostamighadi M, Kamelshahroudi A, Pitsitikas V, Jacobson KA, Salavati R. ACS Infect Dis. 2024 Sep 13;10(9):3289-3303.
• Piplartine attenuates aminoglycoside-induced TRPV1 activity and protects from hearing loss in mice Zallocchi M, Vijayakumar S, Fleegel J, Batalkina L, Brunette KE, Shukal D, Chen Z, Devuyst O, Liu H, He DZZ, Imami AS, Hamoud AA, McCullumsmith R, Conda-Sheridan M, De Campos LJ, Zuo J. Sci Transl Med. 2024 Aug 7;16(759):eadn2140.
• Structure-based pharmacophore modeling for precision inhibition of mutant ESR2 in breast cancer: A systematic computational approach Islam S, Amin MA, Rengasamy KRR, Mohiuddin AKM, Mahmud S. Cancer Med. 2024 Aug;13(15):e70074.
• Direct synthesis, characterization, in vitro and in silico studies of simple chalcones as potential antimicrobial and antileishmanial agents Ur Rashid H, Khan S, Irum, Khan A, Ahmad N, Shah T, Khan K. R Soc Open Sci. 2024 Jun 26;11(6):240410.
• Exploring essential oil-based bio-composites: molecular docking and in vitro analysis for oral bacterial biofilm inhibition Ullah N, Hasnain SZU, Baloch R, Amin A, Nasibova A, Selakovic D, Rosic GL, Islamov S, Naraliyeva N, Jaradat N, Mammadova AO. Front Chem. 2024 Jul 17;12:1383620.
• Design, synthesis, molecular docking and in vitro anticancer activities of 1-(4-(benzamido)phenyl)-3-arylurea derivatives Sabale P, Sayyad N, Ali A, Sabale V, Kaleem M, Asar TO, Ali A, Mujtaba MA, Anwer MK. RSC Adv. 2024 Jul 29;14(33):23785-23795.
• Computational approach for drug discovery against Gardnerella vaginalis in quest for safer and effective treatments for bacterial vaginosis Fan C, Basharat Z, Mah K, Wei CR. Sci Rep. 2024 Jul 29;14(1):17437.
• Repurposing FDA approved drugs against monkeypox virus DNA dependent RNA polymerase: virtual screening, normal mode analysis and molecular dynamics simulation studies Khan AAS, Yousaf MA, Azhar J, Maqbool MF, Bibi R. Virusdisease. 2024 Jun;35(2):260-270.
• Site specific binding pattern of benzodiazepines with GABAA receptor and related impact on their activities in the human body: An in silico method based study Roy MS, Sarkar BK, Kundu SK. Heliyon. 2024 Jul 2;10(13):e33929.
• Uncovering the anti-breast cancer activity potential of east Kalimantan propolis by In vitro and bioinformatics analysis Mariana Kustiawan P, Siregar KAAK, Syaifie PH, Zein Muttaqin F, Ibadillah D, Miftah Jauhar M, Djamas N, Mardliyati E, Taufiqu Rochman N. Heliyon. 2024 Jun 25;10(13):e33636.
• Revolutionizing Nipah virus vaccinology: insights into subunit vaccine development strategies and immunological advances Das T, Datta S, Sen A. In Silico Pharmacol. 2024 Jul 27;12(2):69.
• Optimizing the resveratrol fragments for novel in silico hepatocellular carcinoma de novo drug design Naveed M, Javed K, Aziz T, Abid A, Rehman HM, Alharbi M, Alshammari A, Alasmari AF. Sci Rep. 2024 Aug 20;14(1):19324.
• Naturally Derived Terpenoids Targeting the 3Dpol of Foot-and-Mouth Disease Virus: An Integrated In Silico and In Vitro Investigation Mana N, Theerawatanasirikul S, Semkum P, Lekcharoensuk P. Viruses. 2024 Jul 14;16(7):1128.
• Computational Exploration of Potential Pharmacological Inhibitors Targeting the Envelope Protein of the Kyasanur Forest Disease Virus Achappa S, Aldabaan NA, Desai SV, Muddapur UM, Shaikh IA, Mahnashi MH, Alshehri AA, Mannasaheb BA, Khan AA. Pharmaceuticals (Basel). 2024 Jul 3;17(7):884.
• Cytotoxic Potential of Betulinic Acid Fatty Esters and Their Liposomal Formulations: Targeting Breast, Colon, and Lung Cancer Cell Line Milan A, Mioc M, Mioc A, Gogulescu A, Mardale G, Avram Ș, Maksimović T, Mara B, Șoica C. Molecules. 2024 Jul 19;29(14):3399.
• Molecular Mechanisms of Resistance against PSII-Inhibiting Herbicides in Amaranthus retroflexus from the Czech Republic Mikulka J, Sen MK, Košnarová P, Hamouz P, Hamouzová K, Sur VP, Šuk J, Bhattacharya S, Soukup J. Genes (Basel). 2024 Jul 11;15(7):904.
• In Silico Comparative Analysis of Ivermectin and Nirmatrelvir Inhibitors Interacting with the SARS-CoV-2 Main Protease de Oliveira Só YA, Bezerra KS, Gargano R, Mendonça FLL, Souto JT, Fulco UL, Pereira Junior ML, Junior LAR. Biomolecules. 2024 Jun 25;14(7):755.
• In-silico study unveils potential phytocompounds in Andrographis paniculata against E6 protein of the high-risk HPV-16 subtype for cervical cancer therapy Islam MA, Hossain MS, Hasnat S, Shuvo MH, Akter S, Maria MA, Tahcin A, Hossain MA, Hoque MN. Sci Rep. 2024 Jul 26;14(1):17182.
• Analysis of the anti-Alzheimer potential of bioactive compounds from Citrus hystrix DC. peel, leaf, and essential oil by network pharmacology Putri AF, Utomo DH, Tunjung WAS, Putri WA. Heliyon. 2024 Jun 26;10(13):e33496.
• Identification of potent inhibitors of HDAC2 from herbal products for the treatment of colon cancer: Molecular docking, molecular dynamics simulation, MM/GBSA calculations, DFT studies, and pharmacokinetic analysis Khanal M, Acharya A, Maharjan R, Gyawali K, Adhikari R, Mulmi DD, Lamichhane TR, Lamichhane HP. PLoS One. 2024 Jul 22;19(7):e0307501.
• Antibacterial activities, PASS prediction and ADME analysis of phytochemicals from Curcubita moschata, Curcubita maxima, and Irvingia gabonensis: insights from in silico studies Abdul-Hammed M, Adedotun IO, Akinboade MW, Adegboyega TA, Salaudeen OM. In Silico Pharmacol. 2024 Jul 17;12(2):65.
• Cimicifugin, a broad-spectrum inhibitor of Theileria annulata and Plasmodium falciparum CDK7 Kar PP, Araveti PB, Saxena K, Borah A, Sijwali P, Srivastava A. Antimicrob Agents Chemother. 2024 Aug 7;68(8):e0044024.
• Exploring the potential mechanisms of Danshen against COVID-19 via network pharmacology analysis and molecular docking Zhang Q, Liang Z, Wang X, Zhang S, Yang Z. Sci Rep. 2024 Jun 4;14(1):12780.
• Hippo and PI5P4K signaling intersect to control the transcriptional activation of YAP Palamiuc L, Johnson JL, Haratipour Z, Loughran RM, Choi WJ, Arora GK, Tieu V, Ly K, Llorente A, Crabtree S, Wong JCY, Ravi A, Wiederhold T, Murad R, Blind RD, Emerling BM. Sci Signal. 2024 May 28;17(838):eado6266.
• Design and synthesis of new dihydropyrimidine/sulphonamide hybrids as promising anti-inflammatory agents via dual mPGES-1/5-LOX inhibition Al-Wahaibi LH, Elshamsy AM, Ali TFS, Youssif BGM, Bräse S, Abdel-Aziz M, El-Koussi NA. Front Chem. 2024 May 10;12:1387923.
• Network Pharmacology and Experimental Validation to Explore the Potential Mechanism of Nigella sativa for the Treatment of Breast Cancer Arif R, Bukhari SA, Mustafa G, Ahmed S, Albeshr MF. Pharmaceuticals (Basel). 2024 May 10;17(5):617.
• In Silico Design of Potential Small-Molecule Antibiotic Adjuvants against Salmonella typhimurium Ortho Acetyl Sulphydrylase Synthase to Address Antimicrobial Resistance Elebiju OF, Oduselu GO, Ogunnupebi TA, Ajani OO, Adebiyi E. Pharmaceuticals (Basel). 2024 Apr 23;17(5):543.
• Identification of Genes Crucial for Biological Processes in Breast Cancer Liver Metastasis Relapse Kwok T, Yeguvapalli S, Chitrala KN. Int J Mol Sci. 2024 May 16;25(10):5439.
• Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation Analysis Reveal Insights into the Molecular Mechanism of Cordia myxa in the Treatment of Liver Cancer Li L, Mohammed AH, Auda NA, Alsallameh SMS, Albekairi NA, Muhseen ZT, Butch C. Biology (Basel). 2024 May 1;13(5):315.
• Design and synthesis of Meldrum’s acid based 7-azaindole anchored 1,2,3-triazole hybrids as anticancer agents Vanga MK, Bhukya R, Thumma V, Ambadipudi SSSSS, Nayak VL, Andugulapati SB, Manga V. RSC Med Chem. 2024 Mar 11;15(5):1709-1721.
• Unveiling the molecular basis of paracetamol-induced hepatotoxicity: Interaction of N-acetyl-p-benzoquinone imine with mitochondrial succinate dehydrogenase Hossen MS, Akter A, Azmal M, Rayhan M, Islam KS, Islam MM, Ahmed S, Abdullah-Al-Shoeb M. Biochem Biophys Rep. 2024 May 7;38:101727.
• Integrating Network Pharmacology and Molecular Docking Approach to Elucidate the Mechanism of Commiphora wightii for the Treatment of Rheumatoid Arthritis Abdel-Maksoud MA, Askar MA, Abdel-Rahman IY, Gharib M, Aufy M. Bioinform Biol Insights. 2024 May 18;18:11779322241247634.
• Effect of Calebin-A on Critical Genes Related to NAFLD: A Protein-Protein Interaction Network and Molecular Docking Study Mahmoudi A, Hajihasani MM, Majeed M, Jamialahmadi T, Sahebkar A. Curr Genomics. 2024 Apr 8;25(2):120-139.
• Exploring optimal drug targets through subtractive proteomics analysis and pangenomic insights for tailored drug design in tuberculosis Khan MF, Ali A, Rehman HM, Noor Khan S, Hammad HM, Waseem M, Wu Y, Clark TG, Jabbar A. Sci Rep. 2024 May 13;14(1):10904.
• Abrogation of ORF8-IRF3 binding interface with Carbon nanotube derivatives to rescue the host immune system against SARS-CoV-2 by using molecular screening and simulation approaches Suleman M, Murshed A, Imran K, Khan A, Ali Z, Albekairi NA, Wei DQ, Yassine HM, Crovella S. BMC Chem. 2024 May 11;18(1):99.
• Anticholinesterase Activity of Methanolic Extract of Amorpha fruticosa Flowers and Isolation of Rotenoids and Putrescine and Spermidine Derivatives Jankovská D, Jurčová N, Kubínová R, Václavík J, Švajdlenka E, Mascellani A, Maršík P, Bouzková K, Malaník M. Plants (Basel). 2024 Apr 24;13(9):1181.
• Transcriptomic analysis revealed potential regulatory biomarkers and repurposable drugs for breast cancer treatment Shornale Akter M, Uddin MH, Atikur Rahman S, Hossain MA, Ashik MAR, Zaman NN, Faruk O, Hossain MS, Parvin A, Rahman MH. Cancer Rep (Hoboken). 2024 May;7(5):e2009.
• Subtractive genomics study for the identification of therapeutic targets against Cronobacter sakazakii: A threat to infants Ahammad I, Bushra Lamisa A, Sharmin S, Bhattacharjee A, Mahmud Chowdhury Z, Ahamed T, Uzzal Hossain M, Chandra Das K, Salimullah M, Ara Keya C. Heliyon. 2024 Apr 25;10(9):e30332.
• Sinefungin analogs targeting VP39 methyltransferase as potential anti-monkeypox therapeutics: a multi-step computational approach Abouzied AS, Huwaimel B, Alqarni S, Younes KM, Alshammari RE, Alshammari AH, Algharbi WF, Elkashlan AM. Mol Divers. 2024 May 4. doi: 10.1007/s11030-024-10875-z.
• The promising antioxidant effects of lignans: Nrf2 activation comes into view Hassanein EHM, Althagafy HS, Baraka MA, Abd-Alhameed EK, Ibrahim IM, Abd El-Maksoud MS, Mohamed NM, Ross SA. Arch Pharmacol. 2024 Sep;397(9):6439-6458.
• Identification of Helicobacter pylori-carcinogenic TNF-alpha-inducing protein inhibitors via daidzein derivatives through computational approaches Tayyeb JZ, Mondal S, Anisur Rahman M, Kumar S, Bayıl I, Akash S, Hossain MS, Alqahtani T, Zaki MEA, Oliveira JIN. J Cell Mol Med. 2024 May;28(9):e18358.
• Identification of Metabolites from Catharanthus roseus Leaves and Stem Extract, and In Vitro and In Silico Antibacterial Activity against Food Pathogens Jamal QMS, Ahmad V. Pharmaceuticals (Basel). 2024 Mar 30;17(4):450.
• Characterization of Plant-Derived Natural Inhibitors of Dipeptidyl Peptidase-4 as Potential Antidiabetic Agents: A Computational Study Hossain A, Rahman ME, Faruqe MO, Saif A, Suhi S, Zaman R, Hirad AH, Matin MN, Rabbee MF, Baek KH. Pharmaceutics. 2024 Apr 1;16(4):483.
• Identification of bio-active secondary metabolites from Actinobacteria as potential drug targets against Porphyromonas gingivalis in oral squamous cell carcinoma using molecular docking and dynamics study Taj Z, Chattopadhyay I. In Silico Pharmacol. 2024 Apr 23;12(1):34.
• From desert flora to cancer therapy: systematic exploration of multi-pathway mechanisms using network pharmacology and molecular modeling approaches Alblihy A. Front Pharmacol. 2024 Apr 11;15:1345415.
• Design, synthesis, and cytotoxicity of ibuprofen-appended benzoxazole analogues against human breast adenocarcinoma Thumma V, Mallikanti V, Matta R, Dharavath R, Jalapathi P. RSC Med Chem. 2024 Jan 2;15(4):1283-1294.
• Design, synthesis, and bioevaluation of novel unsaturated cyanoacetamide derivatives: In vitro and in silico exploration Uddin KM, Meem MH, Akter M, Rahman S, Al-Gawati MA, Alarifi N, Albrithen H, Alodhayb A, Poirier RA, Bhuiyan MMH. MethodsX. 2024 Apr 9;12:102691.
• Bioactive compounds from Morchella esculenta as potential inhibitors of RNA-binding protein La in ovarian cancer: a molecular modeling and quantum mechanics approach Dairo G, Ward MN, Soendergaard M, Determan JJ. In Silico Pharmacol. 2024 Apr 20;12(1):32.
• A novel class of inhibitors that disrupts the stability of integrin heterodimers identified by CRISPR-tiling-instructed genetic screens Mattson NM, Chan AKN, Miyashita K, Mukhaleva E, Chang WH, Yang L, Ma N, Wang Y, Pokharel SP, Li M, Liu Q, Xu X, Chen R, Singh P, Zhang L, Elsayed Z, Chen B, Keen D, Pirrotte P, Rosen ST, Chen J, LaBarge MA, Shively JE, Vaidehi N, Rockne RC, Feng M, Chen CW. Nat Struct Mol Biol. 2024 Feb 5. doi: 10.1038/s41594-024-01211-y.
• Synthesis, crystal structure and computational analysis of 2,7-bis-(4-chloro-phen-yl)-3,3-dimethyl-1,4-diazepan-5-one Akila S, Vidhyasagar T, Winfred Jebaraj JP, Thiruvalluvar AA, Rajeswari K. Acta Crystallogr E Crystallogr Commun. 2023 Nov 30;79(Pt 12):1212-1217.
• Exploring the effectiveness of flavone derivatives for treating liver diseases: Utilizing DFT, molecular docking, and molecular dynamics techniques Quayum ST, Esha NJI, Siraji S, Abbad SSA, Alsunaidi ZHA, Almatarneh MH, Rahman S, Alodhayb AN, Alibrahim KA, Kawsar SMA, Uddin KM. MethodsX. 2023 Dec 29;12:102537.
• Targeting myostatin using quercetin as a media supplement to improve myogenesis for cultured meat production: An in silico and in vitro study Ahmad SS, Lim JH, Ahmad K, Chun HJ, Hur SJ, Lee EJ, Choi I. Curr Res Food Sci. 2024 Jan 12;8:100678.
• Polyoxometalates Mediated Amyloid Fibrillation Dynamics and Restoration of Enzyme Activity of Hen Egg White Lysozyme Treated under Cold Atmospheric Pressure Plasma Kalita K, Phukan SJ, Garai S, Sankaranarayanan K. ACS Omega. 2024 Jan 8;9(3):3423-3429.
• Occurrence and characterization of β-lactamase-producing bacteria in biomedical wastewater and in silico enhancement of antibiotic efficacy Mannan SJ, Akash S, Jahin SA, Saqif AT, Begum K, Yasmin M, Ahsan CR, Sitotaw B, Dawoud TM, Nafidi HA, Bourhia M. Front Microbiol. 2024 Jan 8;14:1292597.
• Integrating network pharmacology and experimental verification to decipher the multitarget pharmacological mechanism of Cinnamomum zeylanicum essential oil in treating inflammation Mohanty D, Padhee S, Sahoo C, Jena S, Sahoo A, Chandra Panda P, Nayak S, Ray A. Heliyon. 2024 Jan 10;10(2):e24120.
• Ketoprofen attenuates Las/Rhl quorum-sensing (QS) systems of Pseudomonas aeruginosa: molecular and docking studies Mirpour M, Zahmatkesh H. Mol Biol Rep. 2024 Jan 18;51(1):133.
• The natural breakthrough: phytochemicals as potent therapeutic agents against spinocerebellar ataxia type 3 Naveed M, Ali N, Aziz T, Hanif N, Fatima M, Ali I, Alharbi M, Alasmari AF, Albekairi TH. Sci Rep. 2024 Jan 17;14(1):1529.
• Icariin prevents methylmercury-induced experimental neurotoxicity: Evidence from cerebrospinal fluid, blood plasma, brain samples, and in-silico investigations Sharma S, Mehan S, Khan Z, Gupta GD, Narula AS. Heliyon. 2024 Jan 6;10(1):e24050.
• Identification of Leading Compounds from Euphorbia neriifolia (Dudsor) Extracts as a Potential Inhibitor of SARS-CoV-2 ACE2-RBDS1 Receptor Complex: An Insight from Molecular Docking ADMET Profiling and MD-simulation Studies Islam MN, Pramanik MEA, Hossain MA, Rahman MH, Hossen MS, Islam MA, Miah MMZ, Ahmed I, Hossain AM, Haque MJ, Islam AM, Ali MN, Jahan RA, Haque ME, Rahman MM, Hasan MS, Rahman MM, Kabir MM, Basak PM, Sarkar MAM, Islam MS, Rahman MR, Prodhan AA, Mosaddik A, Haque H, Fahmin F, Das HS, Islam MM, Emtia C, Gofur MR, Liang A, Akbar SMF. Euroasian J Hepatogastroenterol. 2023 Jul-Dec;13(2):89-107.
• In silico and in vitro prediction of new synthesized N-heterocyclic compounds as anti-SARS-CoV-2 Hashem HE, Ahmad S, Kumer A, Bakri YE. Sci Rep. 2024 Jan 11;14(1):1152.
• Vaccinia-related kinase 2 variants differentially affect breast cancer growth by regulating kinase activity Gwak SH, Lee J, Oh E, Lee D, Han W, Kim J, Kim KT. Oncol Res. 2023 Dec 28;32(2):421-432.
• Identification of apigenin-4′-glucoside as bacterial DNA gyrase inhibitor by QSAR modeling, molecular docking, DFT, molecular dynamics, and in vitro confirmation studies Harini M, Kavitha K, Prabakaran V, Krithika A, Dinesh S, Rajalakshmi A, Suresh G, Puvanakrishnan R, Ramesh B. J Mol Model. 2024 Jan 3;30(1):22.
• Tetraclinis articulata (Vahl) Mast. essential oil as a promising source of bioactive compounds with antimicrobial, antioxidant, anti-inflammatory and dermatoprotective properties: In vitro and in silico evidence El Hachlafi N, Fikri-Benbrahim K, Al-Mijalli SH, Elbouzidi A, Jeddi M, Abdallah EM, Assaggaf H, Bouyahya A, Alnasser SM, Attar A, Goh KW, Ming LC, Ong SK, Mrabti HN, Chahdi FO. Heliyon. 2023 Dec 2;10(1):e23084.
• Unveiling the therapeutic potential: Evaluation of anti-inflammatory and antineoplastic activity of Magnolia champaca Linn’s stem bark isolate through molecular docking insights Hasan MM, Islam ME, Hossain MS, Akter M, Rahman MAA, Kazi M, Khan S, Parvin MS. Heliyon. 2023 Dec 3;10(1):e22972.
• Investigating the role of hypothetical protein (AAB33144.1) in HIV-1 virus pathogenicity: A comparative study with FDA-Approved inhibitor compounds through In silico analysis and molecular docking Hossain MI, Asha AT, Hossain MA, Mahmud S, Chowdhury K, Mohiuddin RB, Nahar N, Sarker S, Napis S, Hossain MS, Mohiuddin AKM. Heliyon. 2023 Dec 6;10(1):e23183.
• Identification of Potential Modulators of a Pathogenic G Protein-Gated Inwardly Rectifying K+ Channel 4 Mutant: In Silico Investigation in the Context of Drug Discovery for Hypertension Pitsillou E, Logothetis ANO, Liang JJ, El-Osta A, Hung A, AbuMaziad AS, Karagiannis TC. Molecules. 2023 Dec 5;28(24):7946.
• Designing a multi-epitope vaccine against Peptostreptococcus anaerobius based on an immunoinformatics approach Mao Y, Xiao X, Zhang J, Mou X, Zhao W. Synth Syst Biotechnol. 2023 Nov 28;8(4):757-770.
• Structural Dynamics of P-Rex1 Complexed with Natural Leads Establishes the Protein as an Attractive Target for Therapeutics to Suppress Cancer Metastasis Hameed AR, Ali SF, Alsallameh SMS, Muhseen ZT, Almansour NM, ALSuhaymi N, Alsugoor MH, Allemailem KS. Biomed Res Int. 2023 Dec 7;2023:3882081.
• Mechanistic insight of Staphylococcus aureus associated skin cancer in humans by Santalum album derived phytochemicals: an extensive computational and experimental approaches Hosen ME, Jahan Supti S, Akash S, Rahman ME, Faruqe MO, Manirujjaman M, Acharjee UK, Gaafar AZ, Ouahmane L, Sitotaw B, Bourhia M, Zaman R. Front Chem. 2023 Nov 21;11:1273408.
• Anti-Trypanosoma cruzi Potential of Vestitol Isolated from Lyophilized Red Propolis Sousa LRD, Amparo TR, Souza GHB, Ferraz AT, Fonseca KDS, Azevedo AS, Nascimento AMD, Andrade ÂL, Seibert JB, Valverde TM, Braga SFP, Vieira PMA, Santos VMRD. Molecules. 2023 Nov 28;28(23):7812.
• Antifungal Constituents of Piper crocatum and Their Activities as Ergosterol Biosynthesis Inhibitors Discovered via In Silico Study Using ADMET and Drug-Likeness Analysis Siswina T, Rustama MM, Sumiarsa D, Apriyanti E, Dohi H, Kurnia D. Molecules. 2023 Nov 22;28(23):7705.
• Exploring the Potential of Plant Bioactive Compounds against Male Infertility: An In Silico and In Vivo Study Jahangeer M, Mustafa G, Munir N, Ahmed S, Al-Anazi KM. Molecules. 2023 Nov 21;28(23):7693.
• In silico designing of multiepitope-based-peptide (MBP) vaccine against MAPK protein express for Alzheimer’s disease in Zebrafish Arfat Y, Zafar I, Sehgal SA, Ayaz M, Sajid M, Khan JM, Ahsan M, Rather MA, Khan AA, Alshehri JM, Akash S, Nepovimova E, Kuca K, Sharma. Heliyon. 2023 Nov 12;9(11):e22204.
• The immunomodulatory activity of Orthosiphon aristatus against atopic dermatitis: Evidence-based on network pharmacology and molecular simulations Pandaleke TA, Handono K, Widasmara D, Susianti H. J Taibah Univ Med Sci. 2023 Nov 4;19(1):164-174.
• Molecular docking analysis of triterpenoids from Cassia fistula with breast cancer targets Christopher I, Sounderraajan A, Murugesan V, Sabapathy I, Periyasamy V, Manikkam R. Bioinformation. 2023 Nov 30;19(11):1067-1074.
• Identification of repurposable drug targets in Mycoplasma pneumoniae using subtractive genomics, molecular docking and dynamics simulation Chowdhury ZM, Jamal TB, Ahammad I, Bhattacharjee A, Lamisa AB, Jani JM, Israk MF, Hossain MU, Das KC, Keya CA, Salimullah M. Heliyon. 2023 Nov 4;9(11):e21466.
• Determination of biological activities of malabar spinach (Basellaalba) fruit extracts and molecular docking against COX-II enzyme Nur MA, Islam M, Biswas S, Hasan MN, Rahman MM, Uddin MJ, Satter MA, Amin MZ. Heliyon. 2023 Nov 3;9(11):e21568.
• Antimicrobial Potency and E. coli β-Carbonic Anhydrase Inhibition Efficacy of Phenazone-Based Molecules Rashdan HRM, El-Sayyad GS, Shehadi IA, Abdelmonsef AH. Molecules. 2023 Nov 8;28(22):7491.
• Analgesic Activity of 5-Acetamido-2-Hydroxy Benzoic Acid Derivatives and an In-Vivo and In-Silico Analysis of Their Target Interactions Santos CBR, Lobato CC, Ota SSB, Silva RC, Bittencourt RCVS, Freitas JJS, Ferreira EFB, Ferreira MB, Silva RC, De Lima AB, Campos JM, Borges RS, Bittencourt JAHM. Pharmaceuticals (Basel). 2023 Nov 9;16(11):1584.
• A Network Pharmacology and Molecular-Docking-Based Approach to Identify the Probable Targets of Short-Chain Fatty-Acid-Producing Microbial Metabolites against Kidney Cancer and Inflammation Karim MR, Morshed MN, Iqbal S, Mohammad S, Mathiyalagan R, Yang DC, Kim YJ, Song JH, Yang DU. Biomolecules. 2023 Nov 20;13(11):1678.
• Pharmacophore-Based Screening, Molecular Docking, and Dynamic Simulation of Fungal Metabolites as Inhibitors of Multi-Targets in Neurodegenerative Disorders Iqbal D, Alsaweed M, Jamal QMS, Asad MR, Rizvi SMD, Rizvi MR, Albadrani HM, Hamed M, Jahan S, Alyenbaawi H. Biomolecules. 2023 Nov 4;13(11):1613.
• Logic-based modeling and drug repurposing for the prediction of novel therapeutic targets and combination regimens against E2F1-driven melanoma progression Singh N, Khan FM, Bala L, Vera J, Wolkenhauer O, Pützer B, Logotheti S, Gupta SK. BMC Chem. 2023 Nov 22;17(1):161.
• Chemo- and bio-informatics insight into anti-cholinesterase potentials of berries and leaves of Myrtus communis L., Myrtaceae: an in vitro/in silico study Hussein BA, Karimi I, Yousofvand N. BMC Complement Med Ther. 2023 Nov 21;23(1):421.
• From seeds to survival rates: investigating Linum usitatissimum’s potential against ovarian cancer through network pharmacology Islam MM, Sreeharsha N, Alshabrmi FM, Asif AH, Aldhubiab B, Anwer MK, Krishnasamy R, Rehman A. Front Pharmacol. 2023 Oct 30;14:1285258.
• Transcriptome Profiling of Cardiac Glycoside Treatment Reveals EGR1 and Downstream Proteins of MAPK/ERK Signaling Pathway in Human Breast Cancer Cells Pavithran H, Kumavath R, Ghosh P. Int J Mol Sci. 2023 Nov 2;24(21):15922.
• In Silico identification of novel phytochemicals that target SFRP4: An early biomarker of diabesity Rehman A, Bukhari SA, Akhter N, Ijaz Hussain MA, Chauhdary Z. PLoS One. 2023 Nov 9;18(11):e0292155.
• Pharmacophore mapping approach to find anti-cancer phytochemicals with metformin-like activities against transforming growth factor (TGF)-beta receptor I kinase: An in silico study Reza R, Morshed N, Samdani MN, Reza MS. PLoS One. 2023 Nov 9;18(11):e0288208.
• Search of inhibitors of aldose reductase for treatment of diabetic cataracts using machine learning Chen T, Chen R, You A, Kouznetsova VL, Tsigelny IF. Adv Ophthalmol Pract Res. 2023 Oct 3;3(4):187-191.
• A comprehensive profiling of quorum quenching by bacterial pigments identifies quorum sensing inhibition and antibiofilm action of prodigiosin against Acinetobacter baumannii Acharya K, Borborah S, Chatterjee A, Ghosh M, Bhattacharya A. Arch Microbiol. 2023 Oct 31;205(12):364.
• The Imperative Use of Bacillus Consortium and Quercetin Contributes to Suppress Fusarium Wilt Disease by Direct Antagonism and Induced Resistance Hassan A, Akram W, Rizwana H, Aftab ZE, Hanif S, Anjum T, Alwahibi MS. Microorganisms. 2023 Oct 21;11(10):2603.
• An Integrated Molecular Networking and Docking Approach to Characterize the Metabolome of Helichrysum splendidum and Its Pharmaceutical Potentials Lephatsi MM, Choene MS, Kappo AP, Madala NE, Tugizimana F. Metabolites. 2023 Oct 23;13(10):1104.
• Molecular docking analysis of PPARγ antagonists for obesity associated diabetes management Ahmad A, Alghamdi AA. Bioinformation. 2023 May 31;19(5):633-637.
• Molecular docking analysis of sphingosine kinase 1 inhibitors for cancer management Barnawi J. Bioinformation. 2023 May 31;19(5):571-576.
• Molecular docking analysis of acetylcholinesterase inhibitors for Alzheimer’s disease management Hakeem IJ. Bioinformation. 2023 May 31;19(5):565-570.
• Molecular docking analysis of natural compounds as TNF-α inhibitors for Crohn’s disease management Moawadh MS. Bioinformation. 2023 Jun 30;19(6):716-720.
• Molecular docking analysis of MCL-1 inhibitors for breast cancer management Abdulrahman A, Mohammad Azhar K, Asif Hussain A, Ali Abdullah A, Marui IS, Mohammed Hadi G, Hanan Mamdouh A, Qamre A. Bioinformation. 2023 Jun 30;19(6):707-712.
• Design anticancer potential of Zn(II)isoleucinedithiocarbamate complex on MCF-7 cell lines: synthesis, characterization, molecular docking, molecular dynamic, ADMET, and in-vitro studies Irfandi R, Raya I, Ahmad A, Fudholi A, Riswandi, Santi S, Azalea WP, Putri SE, Alam MN, Supratman U, Olubode SO, Abdalrazaq EA, Kandeel M, Soekamto NH, Natsir H, Maming, Ramlawati. Mol Divers. 2023 Oct 27. doi: 10.1007/s11030-023-10747-y.
• Mechanistic inhibition of gastric cancer-associated bacteria Helicobacter pylori by selected phytocompounds: A new cutting-edge computational approach Akash S, Bayıl I, Mahmood S, Mukerjee N, Mili TA, Dhama K, Rahman MA, Maitra S, Mohany M, Al-Rejaie SS, Ali N, Semwal P, Sharma R. Heliyon. 2023 Oct 5;9(10):e20670.
• Efficacy of various extracting solvents on phytochemical composition, and biological properties of Mentha longifolia L. leaf extracts Tourabi M, Metouekel A, Ghouizi AEL, Jeddi M, Nouioura G, Laaroussi H, Hosen ME, Benbrahim KF, Bourhia M, Salamatullah AM, Nafidi HA, Wondmie GF, Lyoussi B, Derwich. Sci Rep. 2023 Oct 21;13(1):18028.
• Computational prognostic evaluation of Alzheimer’s drugs from FDA-approved database through structural conformational dynamics and drug repositioning approaches Hassan M, Shahzadi S, Yasir M, Chun W, Kloczkowski A. Sci Rep. 2023 Oct 21;13(1):18022.
• Inhibition of LINGO1 as a therapeutic target to promote axonal regeneration and repair for neurological disorders Atta A, Gupta A, Choudhary P, Dwivedi S, Singh S. 3 Biotech. 2023 Nov;13(11):372.
• Molecular docking analysis of KRAS inhibitors for cancer management J Hakeem I, Alsharif FH, Aljadani M, Fahad Alabbas I, Faqihi MS, Aloufi AH, Almutairi WA, Akber AH, Alam Q. Bioinformation. 023 Apr 30;19(4):411-416.
• Network pharmacology based virtual screening of Flavonoids from Dodonea angustifolia and the molecular mechanism against inflammation Alamri MA, Tahir Ul Qamar M. Saudi Pharm J. 2023 Nov;31(11):101802.
• Synthesis, in silico and in vitro antimicrobial efficacy of substituted arylidene-based quinazolin-4(3H)-one motifs Oduselu GO, Aderohunmu DV, Ajani OO, Elebiju OF, Ogunnupebi TA, Adebiyi E. Front Chem. 2023 Sep 25;11:1264824.
• Antimicrobial evaluation and molecular docking studies of the combined ethanolic extract of Mollugo cerviana and Mukia maderspatana F SR, V VL, M J, A E, Rajamanickam P. Bioinformation. 2023 Feb 28;19(2):190-195.
• M Protein from Dengue virus oligomerizes to pentameric channel protein: in silico analysis study Zeba A, Sekar K, Ganjiwale A. Genomics Inform. 2023 Sep;21(3):e41.
• Structural, electronic, intermolecular interaction, reactivity, vibrational spectroscopy, charge transfer, Hirshfeld surface analysis, pharmacological and hydropathy plot on 5-Bromo nicotinic acid – Antiviral study (Hepatitis A, B, and C) R S, Mahalakshmi S, Kumaran S, Kadaikunnan S, Abbas G, Muthu S. Heliyon. 2023 Sep 7;9(9):e19965.
• Chemico-pharmacological and computational studies of Ophiorrhiza fasciculata D. Don and Psychotria silhetensis Hook. f. focusing cytotoxic, thrombolytic, anti-inflammatory, antioxidant, and antibacterial properties Rashid PT, Hossain MJ, Zahan MS, Hasan CM, Rashid MA, Al-Mansur MA, Haque MR. Heliyon. 2023 Sep 13;9(9):e20100.
• Identification of novel inhibitors from Urtica spp against TNBC targeting JAK2 receptor for breast cancer therapy Upreti S, Muduli K, Pradhan J, Elangovan S, Samant M. Med Oncol. 2023 Oct 8;40(11):326.
• Pinostilbene inhibits full-length and splice variant of androgen receptor in prostate cancer Shin WS, Han SH, Jo KW, Cho Y, Kim KT. Sci Rep. 2023 Oct 4;13(1):16663.
• Multi-structural molecular docking (MOD) combined with molecular dynamics reveal the structural requirements of designing broad-spectrum inhibitors of SARS-CoV-2 entry to host cells Da A, Wu-Lu M, Dragelj J, Mroginski MA, Ebrahimi KH. Sci Rep. 2023 Sep 29;13(1):16387.
• Small Molecules Targeting 3C Protease Inhibit FMDV Replication and Exhibit Virucidal Effect in Cell-Based Assays Theerawatanasirikul S, Lueangaramkul V, Pantanam A, Mana N, Semkum P, Lekcharoensuk P. Viruses. 2023 Sep 6;15(9):1887.
• Underlying Mechanisms of Bergenia spp. to Treat Hepatocellular Carcinoma Using an Integrated Network Pharmacology and Molecular Docking Approach Hussain S, Mustafa G, Ahmed S, Albeshr MF. Pharmaceuticals (Basel). 2023 Sep 1;16(9):1239.
• The Effect of the Pyrethroid Pesticide Fenpropathrin on the Cardiac Performance of Zebrafish and the Potential Mechanism of Toxicity Saputra F, Lai YH, Roldan MJM, Alos HC, Aventurado CA, Vasquez RD, Hsiao CD. Biology (Basel). 2023 Sep 6;12(9):1214.
• A common East-Asian ALDH2 mutation causes metabolic disorders and the therapeutic effect of ALDH2 activators Chang YC, Lee HL, Yang W, Hsieh ML, Liu CC, Lee TY, Huang JY, Nong JY, Li FA, Chuang HL, Ding ZZ, Su WL, Chueh LY, Tsai YT, Chen CH, Mochly-Rosen D, Chuang LM. Nat Commun. 2023 Sep 25;14(1):5971.
• Network pharmacology reveals the potential of Dolastatin 16 as a diabetic wound healing agent Luthfiana D, Utomo DH. In Silico Pharmacol. 2023 Sep 15;11(1):23.
• Chalcone/1,3,4-Oxadiazole/Benzimidazole hybrids as novel anti-proliferative agents inducing apoptosis and inhibiting EGFR & BRAFV600E Hagar FF, Abbas SH, Gomaa HAM, Youssif BGM, Sayed AM, Abdelhamid D, Abdel-Aziz M. BMC Chem. 2023 Sep 16;17(1):116.
• Unveiling Neuroprotective Potential of Spice Plant-Derived Compounds against Alzheimer’s Disease: Insights from Computational Studies Alom MM, Bonna RP, Islam A, Alom MW, Rahman ME, Faruqe MO, Khalekuzzaman M, Zaman R, Islam MA. Int J Alzheimers Dis. 2023 Sep 15;2023:8877757.
• Regulatory-systemic approach in Aspergillus niger for bioleaching improvement by controlling precipitation Naderi A, Vakilchap F, Motamedian E, Mousavi SM. Appl Microbiol Biotechnol. 2023 Sep 22. doi: 10.1007/s00253-023-12776-x.
• An in vivo and in silico evaluation of the hepatoprotective potential of Gynura procumbens: A promising agent for combating hepatotoxicity Tithi TI, Tahsin MR, Anjum J, Zaman TS, Aktar F, Bahar NB, Tasnim S, Sultana A, Jahan I, Afrin SS, Akter T, Sen P, Koly FJ, Reza MS, Chowdhury JA, Kabir S, Chowdhury AA, Amran MS. PLoS One. 2023 Sep 15;18(9):e0291125.
• Study of the Molecular Dynamics Stability in the Inhibitory Interaction of Tenofovir Disoproxil Fumarate against CTLA-4 in Chronic Hepatitis B Patients Darmadi D, Lindarto D, Siregar J, Widyawati T, Rusda M, Amin MM, Yusuf F, Eyanoer PC, Lubis M, Rey I. Med Arch. 2023;77(3):227-230.
• Cheminformatics and biomolecular dynamics studies towards the discovery of anti-staphylococcal nuclease domain-containing 1 (SND1) inhibitors to treat metastatic breast cancer Makki Almansour N. Saudi Pharm J. 2023 Oct;31(10):101751.
• Fucose as a nutrient ligand for Dikarya and a building block of early diverging lineages Orłowska M, Barua D, Piłsyk S, Muszewska A. IMA Fungus. 2023 Sep 5;14(1):17.
• Natural polymers as potential P-glycoprotein inhibitors: Pre-ADMET profile and computational analysis as a proof of concept to fight multidrug resistance in cancer Gandla K, Islam F, Zehravi M, Karunakaran A, Sharma I, Haque MA, Kumar S, Pratyush K, Dhawale SA, Nainu F, Khan SL, Islam MR, Al-Mugren KS, Siddiqui FA, Emran TB, Khandaker MU. Heliyon. 2023 Aug 24;9(9):e19454.
• Anti-parasitic drug discovery against Babesia microti by natural compounds: an extensive computational drug design approach Akash S, Hosen ME, Mahmood S, Supti SJ, Kumer A, Sultana S, Jannat S, Bayıl I, Nafidi HA, Jardan YAB, Mekonnen AB, Bourhia M. Front Cell Infect Microbiol. 2023 Aug 16;13:1222913.
• In Silico, In Vitro, and In Vivo Investigations on Adapalene as Repurposed Third Generation Retinoid against Multiple Myeloma and Leukemia Boulos JC, Chatterjee M, Shan L, Efferth T. Cancers (Basel). 2023 Aug 16;15(16):4136.
• Structure Activity Relationship and Molecular Docking of Some Quinazolines Bearing Sulfamerazine Moiety as New 3CLpro, cPLA2, sPLA2 Inhibitors Hussein MA, Borik RM, Nafie MS, Abo-Salem HM, Boshra SA, Mohamed ZN. Molecules. 2023 Aug 14;28(16):6052.
• Acetylcholinesterase Inhibition Activity of Hippeastrum papilio (Ravenna) Van Scheepen (Amaryllidaceae) Using Zebrafish Brain Homogenates Tallini LR, da Silva CR, Jung T, Alves EO, Baldin SL, Apel M, Timmers LFSM, Rico EP, Bastida J, Zuanazzi JAS. Life (Basel). 2023 Aug 10;13(8):1721.
• A Novel Therapeutic Formulation for the Improved Treatment of Indian Red Scorpion (Mesobuthus tamulus) Venom-Induced Toxicity-Tested in Caenorhabditis elegans and Rodent Models Das B, Madhubala D, Mahanta S, Patra A, Puzari U, Khan MR, Mukherjee AK. Toxins (Basel). 2023 Aug 14;15(8):504.
• Inducing Cytotoxicity in Colon Cancer Cells and Suppressing Cancer Stem Cells by Dolasetron and Ketoprofen through Inhibition of RNA Binding Protein PUM1 Gor R, Gharib A, Dharshini Balaji P, Madhavan T, Ramalingam S. Toxics. 2023 Aug 3;11(8):669.
• Exploring the Inclusion Complex of an Anticancer Drug with β-Cyclodextrin for Reducing Cytotoxicity Toward the Normal Human Cell Line by an Experimental and Computational Approach Sharma A, Bomzan P, Roy N, Dakua VK, Roy K, Barman A, Dey R, Chhetri A, Dewan R, Dutta A, Kumar A, Roy MN. ACS Omega. 2023 Aug 3;8(32):29388-29400.
• In-silico identification of small molecule benzofuran-1,2,3-triazole hybrids as potential inhibitors targeting EGFR in lung cancer via ligand-based pharmacophore modeling and molecular docking studies Kumar S, Ali I, Abbas F, Khan N, Gupta MK, Garg M, Kumar S, Kumar D. In Silico Pharmacol. 2023 Aug 9;11(1):20.
• Synthesis of a novel hydrazone-based compound applied as a fluorescence turn-on chemosensor for iron(iii) and a colorimetric sensor for copper(ii) with antimicrobial, DFT and molecular docking studies Rupa SA, Patwary MAM, Ghann WE, Abdullahi A, Uddin AKMR, Mahmud MM, Haque MA, Uddin J, Kazi M. RSC Adv. 2023 Aug 9;13(34):23819-23828.
• Molecular investigation of TSHR gene in Bangladeshi congenital hypothyroid patients Begum MN, Mahtarin R, Islam MT, Ahmed S, Konika TK, Mannoor K, Akhteruzzaman S, Qadri F. PLoS One. 2023 Aug 10;18(8):e0282553.
• Agonistic antibacterial potential of Loigolactobacillus coryniformis BCH-4 metabolites against selected human pathogenic bacteria: An in vitro and in silico approach Tariq A, Salman M, Mustafa G, Tawab A, Naheed S, Naz H, Shahid M, Ali H. PLoS One. 2023 Aug 10;18(8):e0289723.
• Cyclization of Chalcone Derivatives: Design, Synthesis, In Silico Docking Study, and Biological Evaluation of New Quinazolin-2,4-diones Incorporating Five-, Six-, and Seven-Membered Ring Moieties as Potent Antibacterial Inhibitors El-Naggar M, Rashdan HRM, Abdelmonsef AH. ACS Omega. 2023 Jul 21;8(30):27216-27230.
• Novel computational and drug design strategies for inhibition of monkeypox virus and Babesia microti: molecular docking, molecular dynamic simulation and drug design approach by natural compounds Akash S, Mir SA, Mahmood S, Hossain S, Islam MR, Mukerjee N, Nayak B, Nafidi HA, Bin Jardan YA, Mekonnen A, Bourhia M. Front Microbiol. 2023 Jul 19;14:1206816.
• Synthesis of New Derivatives of Benzylidinemalononitrile and Ethyl 2-Cyano-3-phenylacrylate: In Silico Anticancer Evaluation Uddin KM, Sakib M, Siraji S, Uddin R, Rahman S, Alodhayb A, Alibrahim KA, Kumer A, Matin MM, Bhuiyan MMH. ACS Omega. 2023 Jul 12;8(29):25817-25831.
• Synthesis, Computational Studies, Antioxidant and Anti-Inflammatory Bio-Evaluation of 2,5-Disubstituted-1,3,4-Oxadiazole Derivatives Rana SM, Islam M, Saeed H, Rafique H, Majid M, Aqeel MT, Imtiaz F, Ashraf Z. Pharmaceuticals (Basel). 2023 Jul 24;16(7):1045.
• Computer-Aided Identification of Kinase-Targeted Small Molecules for Cancer: A Review on AKT Protein Primavera E, Palazzotti D, Barreca ML, Astolfi A. Pharmaceuticals (Basel). 2023 Jul 11;16(7):993.
• Antioxidant and Wound Healing Bioactive Potential of Extracts Obtained from Bark and Needles of Softwood Species Geana EI, Ciucure CT, Tamaian R, Marinas IC, Gaboreanu DM, Stan M, Chitescu CL. Antioxidants (Basel). 2023 Jul 4;12(7):1383.
• Development of a new drug candidate for the inhibition of Lassa virus glycoprotein and nucleoprotein by modification of evodiamine as promising therapeutic agents Akash S, Baeza J, Mahmood S, Mukerjee N, Subramaniyan V, Islam MR, Gupta G, Rajakumari V, Chinni SV, Ramachawolran G, Saleh FM, Albadrani GM, Sayed AA, Abdel-Daim MM. Front Microbiol. 2023 Jul 11;14:1206872.
• Wnt/β-catenin signaling pathway inhibitors, glycyrrhizic acid, solanine, polyphyllin I, crocin, hypericin, tubeimoside-1, diosmin, and rutin in medicinal plants have better binding affinities and anticancer properties: Molecular docking and ADMET study Egbuna C, Patrick-Iwuanyanwu KC, Onyeike EN, Uche CZ, Ogoke UP, Riaz M, Ibezim EN, Khan J, Adedokun KA, Imodoye SO, Bello IO, Awuchi CG. Food Sci Nutr. 2023 May 4;11(7):4155-4169.
• Insilico generation of novel ligands for the inhibition of SARS-CoV-2 main protease (3CLpro) using deep learning Prabhakaran P, Hebbani AV, Menon SV, Paital B, Murmu S, Kumar S, Singh MK, Sahoo DK, Desai PPD. Front Microbiol. 2023 Jun 23;14:1194794.
• Computer-aided drug design approaches applied to screen natural product’s structural analogs targeting arginase in Leishmania spp Barazorda-Ccahuana HL, Goyzueta-Mamani LD, Candia Puma MA, Simões de Freitas C, de Sousa Vieria Tavares G, Pagliara Lage D, Ferraz Coelho EA, Chávez-Fumagalli MA. F1000Res. 2023 May 24;12:93.
• Synthesis and Molecular Docking Studies of Novel Biheterocyclic Propanamides as Antidiabetic Agents Having Mild Cytotoxicity Abbasi MA, Rubab K, Aziz-Ur-Rehman, Siddiqui SZ, Hassan M, Raza H, Shah SAA, Shahid M, Kloczkowski A. ACS Omega. 2023 Jun 14;8(25):22899-22911.
• Comparative study of the antioxidant and anti-inflammatory effects of the natural coumarins 1,2-benzopyrone, umbelliferone and esculetin: in silico, in vitro and in vivo analyses Leal LE, Moreira ES, Correia BL, Bueno PSA, Comar JF, de Sá-Nakanishi AB, Cuman RKN, Bracht A, Bersani-Amado CA, Bracht L. Naunyn Schmiedebergs Arch Pharmacol. 2023 Jul 3. doi: 10.1007/s00210-023-02606-2.
• Enhanced BCAT1 activity and BCAA metabolism promotes RhoC activity in cancer progression Qian L, Li N, Lu XC, Xu M, Liu Y, Li K, Zhang Y, Hu K, Qi YT, Yao J, Wu YL, Wen W, Huang S, Chen ZJ, Yin M, Lei QY. Nat Metab. 2023 Jun 19. doi: 10.1038/s42255-023-00818-7.
• Integrating Computational Methods in Network Pharmacology and In Silico Screening to Uncover Multi-targeting Phytochemicals against Aberrant Protein Glycosylation in Lung Cancer Grijaldo SJB, Alvarez MRS, Heralde FM 3rd, Nacario RC, Lebrilla CB, Rabajante JF, Completo GC. ACS Omega. 2023 May 30;8(23):20303-20312.
• Protein Modelling and Molecular Docking Analysis of Fasciola hepatica β-Tubulin’s Interaction Sites, with Triclabendazole, Triclabendazole Sulphoxide and Triclabendazole Sulphone Olivares-Ferretti P, Beltrán JF, Salazar LA, Fonseca-Salamanca F. Acta Parasitol. 2023 Jun 18. doi: 10.1007/s11686-023-00692-z.
• Synthesis, antimicrobial and antioxidant activity of triazole, pyrazole containing thiazole derivatives and molecular docking studies on COVID-19 Matta R, Pochampally J, Dhoddi BN, Bhookya S, Bitla S, Akkiraju AG. BMC Chem. 2023 Jun 17;17(1):61.
• Molecular docking appraisal of Dysphania ambrosioides phytochemicals as potential inhibitor of a key triple-negative breast cancer driver gene Anifowose LO, Paimo OK, Adegboyega FN, Ogunyemi OM, Akano RO, Hammad SF, Ghazy MA. In Silico Pharmacol. 2023 Jun 14;11(1):15.
• Bioinformatics and network pharmacology-based study to elucidate the multi-target pharmacological mechanism of the indigenous plants of Medina valley in treating HCV-related hepatocellular carcinoma Alamri MA. Saudi Pharm J. 2023 Jun;31(6):1125-1138.
• Elucidation of novel compounds and epitope-based peptide vaccine design against C30 endopeptidase regions of SARS-CoV-2 using immunoinformatics approaches Marriam S, Afghan MS, Nadeem M, Sajid M, Ahsan M, Basit A, Wajid M, Sabri S, Sajid M, Zafar I, Rashid S, Sehgal SA, Alkhalifah DHM, Hozzein WN, Chen KT, Sharma R. Front Cell Infect Microbiol. 2023 May 24;13:1134802.
• Mechanistic inhibition of Monkeypox and Marburg virus infection by O-rhamnosides and Kaempferol-o-rhamnosides derivatives: a new-fangled computational approach Al Mashud MA, Kumer A, Mukerjee N, Chandro A, Maitra S, Chakma U, Dey A, Akash S, Alexiou A, Khan AA, Alanazi AM, Ghosh A, Chen KT, Sharma R. Front Cell Infect Microbiol. 2023 May 24;13:1188763.
• High-throughput virtual screening of marine algae metabolites as high-affinity inhibitors of ISKNV major capsid protein: An analysis of in-silico models and DFT calculation to find novel drug molecules for fighting infectious spleen and kidney necrosis virus (ISKNV) Islam SI, Ahmed SS, Habib N, Ferdous MA, Sanjida S, Mou MJ. Heliyon. 2023 May 26;9(6):e16383.
• Synthesis, characterization, antibacterial activity of thiosemicarbazones derivatives and their computational approaches: Quantum calculation, molecular docking, molecular dynamic, ADMET, QSAR Alam M, Abser MN, Kumer A, Bhuiyan MMH, Akter P, Hossain ME, Chakma U. Heliyon. 2023 May 24;9(6):e16222.
• Identifying promising GSK3β inhibitors for cancer management: a computational pipeline combining virtual screening and molecular dynamics simulations Hua L, Anjum F, Shafie A, Ashour AA, Almalki AA, Alqarni AA, Banjer HJ, Almaghrabi SA, He S, Xu N. Front Chem. 2023 May 22;11:1200490.
• A cheminformatics-biophysics correlate to identify promising lead molecules against matrix metalloproteinase-2 (MMP-2) enzyme: A promising anti-cancer target Alrumaihi F. Saudi Pharm J. 2023 Jul;31(7):1244-1253.
• Bioassay-Guided Isolation of Antiplasmodial Compounds from Hypericum lanceolatum Lam. (Hypericaceae) and Their Cytotoxicity and Molecular Docking Happi GM, Ahmed SA, Kemayou GPM, Salau S, Dzouemo LC, Sikam KG, Yimtchui MT, Wansi JD. Biomed Res Int. 2023 May 29;2023:4693765.
• Berberine nanostructures attenuate ß-catenin, a key component of epithelial mesenchymal transition in lung adenocarcinoma Malyla V, De Rubis G, Paudel KR, Chellappan DK, Hansbro NG, Hansbro PM, Dua K. Naunyn Schmiedebergs Arch Pharmacol. 2023 Jun 2. doi: 10.1007/s00210-023-02553-y.
• In Silico Subtractive Proteomics and Molecular Docking Approaches for the Identification of Novel Inhibitors against Streptococcus pneumoniae Strain D39 Shami A, Alharbi NK, Al-Saeed FA, Alsaegh AA, Al Syaad KM, Abd El-Rahim IHA, Mostafa YS, Ahmed AE. Life (Basel). 2023 May 4;13(5):1128.
• Pharmacoinformatic Investigation of Silymarin as a Potential Inhibitor against Nemopilema nomurai Jellyfish Metalloproteinase Toxin-like Protein Asirvatham RD, Hwang DH, Prakash RLM, Kang C, Kim E. Int J Mol Sci. 2023 May 18;24(10):8972.
• Absorption wavelength (TD-DFT) and adsorption of metal chalcogen clusters with methyl nicotinate: Structural, electronic, IRI, SERS, pharmacological and antiviral studies (HIV and omicron) R S, Mahalakshmi S, Vetrivelan V, Irfan A, Muthu S. Heliyon. 2023 May 13;9(5):e16066.
• Targeting multi-drug-resistant Acinetobacter baumannii: a structure-based approach to identify the promising lead candidates against glutamate racemase Kumar A, Singh E, Jha RK, Khan RJ, Jain M, Varshney S, Muthukumaran J, Singh AK. J Mol Model. 2023 May 25;29(6):188.
• Structural characterization of the Aspergillus niger citrate transporter CexA uncovers the role of key residues S75, R192 and Q196 Alves J, Sousa-Silva M, Soares P, Sauer M, Casal M, Soares-Silva I. Comput Struct Biotechnol J. 2023 Apr 26;21:2884-2898.
• Appraisal of Pancreatic Lipase Inhibitory Potential of Ziziphus oenoplia (L.)Mill. Leaves by In Vitro and In Silico Approaches Vulichi SR, Runthala A, Rachamreddy SK, Yaramanedi RSP, Sahoo PS, Burra PVLS, Kaur N, Akkiraju S, Kanala SR, Chippada AR, Murthy SDS. ACS Omega. 2023 May 5;8(19):16630-16646.
• Discovery of andrographolide hit analog as a potent cyclooxygenase-2 inhibitor through consensus MD-simulation, electrostatic potential energy simulation and ligand efficiency metrics Jain P, Satija J, Sudandiradoss C. Sci Rep. 2023 May 19;13(1):8147.
• Compounds from myrtle flowers as antibacterial agents and SARS-CoV-2 inhibitors: In-vitro and molecular docking studies Barhouchi B, Menacer R, Bouchkioua S, Mansour A, Belattar N. Arab J Chem. 2023 Aug;16(8):104939.
• Therapeutic effects of Crataegus monogyna inhibitors against breast cancer Basavarajappa GM, Rehman A, Shiroorkar PN, Sreeharsha N, Anwer MK, Aloufi B. Front Pharmacol. 2023 Apr 27;14:1187079.
• Two legume fatty acid amide hydrolase isoforms with distinct preferences for microbial- and plant-derived acylamides Arias-Gaguancela O, Herrell E, Aziz M, Chapman KD. Sci Rep. 2023 May 9;13(1):7486.
• Imine Derivatives of Benzoxazole Attenuate High-Fat Diet-Induced Hyperlipidemia by Modulation of Lipid-Regulating Genes Zaib M, Malik MNH, Shabbir R, Mushtaq MN, Younis W, Jahan S, Ahmed I, Kharl HAA. ACS Omega. 2023 Apr 17;8(17):15306-15317.
• Crystal structure of MAB_4123, a putative flavin-dependent monooxygenase from Mycobacterium abscessus Ung KL, Poussineau C, Couston J, Alsarraf HMAB, Blaise M. Acta Crystallogr F Struct Biol Commun. 2023 May 1;79(Pt 5):128-136.
• Molecular modeling, simulation and docking of Rv1250 protein from Mycobacterium tuberculosis Choudhary S, Kesavan AK, Juneja V, Thakur S. Front Bioinform. 2023 Apr 12;3:1125479.
• An integrated computational approach towards novel drugs discovery against polyketide synthase 13 thioesterase domain of Mycobacterium tuberculosis Altharawi A, Alossaimi MA, Alanazi MM, Alqahatani SM, Tahir Ul Qamar M. Sci Rep. 2023 Apr 28;13(1):7014.
• Multitargeted Virtual Screening and Molecular Simulation of Natural Product-like Compounds against GSK3β, NMDA-Receptor, and BACE-1 for the Management of Alzheimer’s Disease Iqbal D, Rehman MT, Alajmi MF, Alsaweed M, Jamal QMS, Alasiry SM, Albaker AB, Hamed M, Kamal M, Albadrani HM. Pharmaceuticals (Basel). 2023 Apr 20;16(4):622.
• Molecular Docking and Simulation-Binding Analysis of Plant Phytochemicals with the Hepatocellular Carcinoma Targets Epidermal Growth Factor Receptor and Caspase-9 Mustafa G, Younas S, Mahrosh HS, Albeshr MF, Bhat EA. Molecules. 2023 Apr 20;28(8):3583.
• Exploring the pharmacological aspects of natural phytochemicals against SARS-CoV-2 Nsp14 through an in silico approach De A, Bhattacharya S, Debroy B, Bhattacharya A, Pal K. In Silico Pharmacol. 2023 Apr 28;11(1):12.
• MMPP Exerts Anti-Inflammatory Effects by Suppressing MD2-Dependent NF-κB and JNK/AP-1 Pathways in THP-1 Monocytes Kim S, Kim NY, Park JY, Park HM, Lim CM, Kim J, Lee HP, Hong JT, Yoon DY. Pharmaceuticals (Basel). 2023 Mar 23;16(4):480.
• Computer-aided analysis of quercetin mechanism of overcoming docetaxel resistance in docetaxel-resistant prostate cancer Omoboyede V, Ibrahim O, Umar HI, Oke GA, Onile OS, Chukwuemeka PO. J Genet Eng Biotechnol. 2023 Apr 26;21(1):47.
• Exploration of In Vivo and In Vitro Biological Effects of Sonneratia caseolaris (L.) Fruits Supported by Molecular Docking and ADMET Study Kundu P, Debnath SL, Ahad MF, Devnath HS, Saha L, Karmakar UK, Sadhu SK. Biomed Res Int. 2023 Apr 15;2023:4522446.
• Inhibition of Listeria Monocytogenes HtrA Protease with Camostat, Gabexate and Nafamostat Mesylates and the Binding Mode of the Inhibitors C AM, Wessler S, Ponnuraj K. Protein J. 2023 Apr 24. doi: 10.1007/s10930-023-10114-8.
• Targeting Toxoplasma gondii ME49 TgAPN2: A Bioinformatics Approach for Antiparasitic Drug Discovery Altharawi A. Molecules. 2023 Apr 3;28(7):3186.
• Identification of Natural Compounds of the Apple as Inhibitors against Cholinesterase for the Treatment of Alzheimer’s Disease: An In Silico Molecular Docking Simulation and ADMET Study Jamal QMS, Khan MI, Alharbi AH, Ahmad V, Yadav BS. Nutrients. 2023 Mar 24;15(7):1579.
• Molecular Docking and Dynamics Simulation Studies Predict Potential Anti-ADAR2 Inhibitors: Implications for the Treatment of Cancer, Neurological, Immunological and Infectious Diseases Broni E, Striegel A, Ashley C, Sakyi PO, Peracha S, Velazquez M, Bebla K, Sodhi M, Kwofie SK, Ademokunwa A, Khan S, Miller WA 3rd. Int J Mol Sci. 2023 Apr 5;24(7):6795.
• Cheminformatics-Based Study Identifies Potential Ebola VP40 Inhibitors Broni E, Ashley C, Adams J, Manu H, Aikins E, Okom M, Miller WA 3rd, Wilson MD, Kwofie SK. Int J Mol Sci. 2023 Mar 27;24(7):6298.
• Investigations on the cytotoxicity and antimicrobial activities of terezine E and 14-hydroxyterezine D Mojally M, Abdou R, Bokhari W, Sab S, Dawoud M, Albohy A. Braz J Med Biol Res. 2023 Apr 7;56:e12404.
• Targeting Shikimate Kinase Pathway of Acinetobacter baumannii: A Structure-Based Computational Approach to Identify Antibacterial Compounds Shil A, Akter MA, Sultana A, Halder SK, Himel MK. J Trop Med. 2023 Mar 29;2023:6360187.
• Bioinformatics screening of colorectal-cancer causing molecular signatures through gene expression profiles to discover therapeutic targets and candidate agents Horaira MA, Islam MA, Kibria MK, Alam MJ, Kabir SR, Mollah MNH. BMC Med Genomics. 2023 Mar 29;16(1):64.
• Inhibiting Leishmania donovani Sterol Methyltransferase to Identify Lead Compounds Using Molecular Modelling Sakyi PO, Kwofie SK, Tuekpe JK, Gwira TM, Broni E, Miller WA 3rd, Wilson MD, Amewu RK. Pharmaceuticals (Basel). 2023 Feb 21;16(3):330.
• Identification of Plant Peptides as Novel Inhibitors of Orthohepevirus A (HEV) Capsid Protein by Virtual Screening Mustafa G, Mahrosh HS, Attique SA, Arif R, Farah MA, Al-Anazi KM, Ali S. Molecules. 2023 Mar 16;28(6):2675.
• Chemical Evaluation, Phytotoxic Potential, and In Silico Study of Essential Oils from Leaves of Guatteria schomburgkiana Mart. and Xylopia frutescens Aubl. (Annonaceae) from the Brazilian Amazon de Moraes ÂAB, Cascaes MM, do Nascimento LD, de Jesus Pereira Franco C, Ferreira OO, Anjos TOD, Karakoti H, Kumar R, da Silva Souza-Filho AP, de Oliveira MS, de Aguiar Andrade EH. Molecules. 2023 Mar 14;28(6):2633.
• Molecular docking analysis of VEGF with compounds from tomato Krishnan M, Babu S, Thomas SA, Surulivel JS, Ayyanar K. Bioinformation. 2022 May 31;18(5):478-481.
• A systemic review on medicinal plants and their bioactive constituents against avian influenza and further confirmation through in-silico analysis Dutta AK, Gazi MS, Uddin SJ. Heliyon. 2023 Mar 10;9(3):e14386.
• In Silico Exploration of Microtubule Agent Griseofulvin and Its Derivatives Interactions with Different Human β-Tubulin Isotypes Aris P, Mohamadzadeh M, Kruglikov A, Askari Rad M, Xia X. Molecules. 2023 Mar 5;28(5):2384.
• Design and Synthesis of New Acyl Urea Analogs as Potential σ1R Ligands Thapa R, Flores R, Cheng KH, Mochona B, Sikazwe D. Molecules. 2023 Mar 2;28(5):2319.
• In Silico Screening and Molecular Dynamics Simulation Studies in the Identification of Natural Compound Inhibitors Targeting the Human Norovirus RdRp Protein to Fight Gastroenteritis Obaid RJ, Shafie A, Malik MS, Al-Rooqi MM, Moussa Z, Abdulaziz O, Aljuaid A, Allahyani M, Almehmadi M, Anjum F, Ahmed SA. Int J Mol Sci. 2023 Mar 5;24(5):5003.
• Metformin, Empagliflozin, and Their Combination Modulate Ex-Vivo Macrophage Inflammatory Gene Expression Arefin A, Gage MC. J Mol Sci. 2023 Mar 1;24(5):4785.
• Exploring Core Genes by Comparative Transcriptomics Analysis for Early Diagnosis, Prognosis, and Therapies of Colorectal Cancer Islam MA, Hossen MB, Horaira MA, Hossen MA, Kibria MK, Reza MS, Tuly KF, Faruqe MO, Kabir F, Mahumud RA, Mollah MNH. Cancers (Basel). 2023 Feb 21;15(5):1369.
• Korupensamine A, but not its atropisomer, korupensamine B, inhibits SARS-CoV-2 in vitro by targeting its main protease (Mpro) Sayed AM, Ibrahim AH, Tajuddeen N, Seibel J, Bodem J, Geiger N, Striffler K, Bringmann G, Abdelmohsen UR. Eur J Med Chem. 2023 Feb 28;251:115226.
• Evaluation of N 10 -substituted acridone-based derivatives as AKT inhibitors against breast cancer cells: in vitro and molecular docking studies Yadav TT, Patil PD, Shaikh GM, Kumar MS, Chintamaneni M, Yc M. 3 Biotech. 2023 Apr;13(4):111.
• X-ray structure of human aldo-keto reductase 1C3 in complex with a bile acid fused tetrazole inhibitor: experimental validation, molecular docking and structural analysis Marinović MA, Bekić SS, Kugler M, Brynda J, Škerlová J, Škorić DĐ, Řezáčová P, Petri ET, Ćelić AS. RSC Med Chem. 2022 Dec 1;14(2):341-355.
• Targeting potential receptor molecules in non-small cell lung cancer (NSCLC) using in silico approaches Kirubhanand C, Merciline Leonora J, Anitha S, Sangeetha R, Nachammai KT, Langeswaran K, Gowtham Kumar S. Front Mol Biosci. 2023 Feb 9;10:1124563.
• Host-Guest Encapsulation of RIBO with TSC4X: Synthesis, Characterization, and Its Application by Physicochemical and Computational Investigations Ghosh B, Roy N, Mandal S, Ali S, Bomzan P, Roy D, Salman Haydar M, Dakua VK, Upadhyay A, Biswas D, Paul KK, Roy MN. ACS Omega. 2023 Feb 7;8(7):6778-6790.
• Virtual Screening of Hepatitis B Virus Pre-Genomic RNA as a Novel Therapeutic Target Olenginski LT, Kasprzak WK, Attionu SK, Shapiro BA, Dayie TK. Molecules. 2023 Feb 14;28(4):1803.
• Chemical and Biological Review of Endophytic Fungi Associated with Morus sp. (Moraceae) and In Silico Study of Their Antidiabetic Potential AbdelRazek MMM, Elissawy AM, Mostafa NM, Moussa AY, Elanany MA, Elshanawany MA, Singab ANB. Molecules. 2023 Feb 10;28(4):1718.
• Breynia cernua: Chemical Profiling of Volatile Compounds in the Stem Extract and Its Antioxidant, Antibacterial, Antiplasmodial and Anticancer Activity In Vitro and In Silico Wiraswati HL, Fauziah N, Pradini GW, Kurnia D, Kodir RA, Berbudi A, Arimdayu AR, Laelalugina A, Supandi, Ma’ruf IF. Metabolites. 2023 Feb 15;13(2):281.
• PW06 Triggered Fas-FADD to Induce Apoptotic Cell Death In Human Pancreatic Carcinoma MIA PaCa-2 Cells through the Activation of the Caspase-Mediated Pathway Huang YP, Hsia TC, Yeh CA, Ma YS, Hsu SY, Liu YC, Lyu PC, Lai KC, Peng SF, Lien JC, Hsieh WT. Oxid Med Cell Longev. 2023 Feb 11;2023:3479688.
• Scalable Inhibitors of the Nsp3-Nsp4 Coupling in SARS-CoV-2 Azizogli AR, Pai V, Coppola F, Jafari R, Dodd-O JB, Harish R, Balasubramanian B, Kashyap J, Acevedo-Jake AM, Král P, Kumar VA. ACS Omega. 2023 Feb 6;8(6):5349-5360.
• Galantamine Based Novel Acetylcholinesterase Enzyme Inhibitors: A Molecular Modeling Design Approach Silva LB, Ferreira EFB, Maryam, Espejo-Román JM, Costa GV, Cruz JV, Kimani NM, Costa JS, Bittencourt JAHM, Cruz JN, Campos JM, Santos CBR. Molecules. 2023 Jan 19;28(3):1035.
• Coumarin-Based Sulfonamide Derivatives as Potential DPP-IV Inhibitors: Pre-ADME Analysis, Toxicity Profile, Computational Analysis, and In Vitro Enzyme Assay Vawhal PK, Jadhav SB, Kaushik S, Panigrahi KC, Nayak C, Urmee H, Khan SL, Siddiqui FA, Islam F, Eftekhari A, Alzahrani AR, Azlina MFN, Sarker MMR, Ibrahim IAA. Molecules. 2023 Jan 19;28(3):1004.
• Discovery of potential FGFR3 inhibitors via QSAR, pharmacophore modeling, virtual screening and molecular docking studies against bladder cancer Ganji M, Bakhshi S, Shoari A, Ahangari Cohan R. J Transl Med. 2023 Feb 10;21(1):111.
• Structure-based pharmacophore modeling, virtual screening, and molecular dynamics simulation studies for identification of Plasmodium falciparum 5-aminolevulinate synthase inhibitors Oduselu GO, Afolabi R, Ademuwagun I, Vaughan A, Adebiyi E. Front Med (Lausanne). 2023 Jan 12;9:1022429.
• Identifying molecular targets of Aspiletrein-derived steroidal saponins in lung cancer using network pharmacology and molecular docking-based assessments Iksen I, Witayateeraporn W, Wirojwongchai T, Suraphan C, Pornputtapong N, Singharajkomron N, Nguyen HM, Pongrakhananon V. Sci Rep. 2023 Jan 27;13(1):1545.
• Multi-ligand molecular docking, simulation, free energy calculations and wavelet analysis of the synergistic effects between natural compounds baicalein and cubebin for the inhibition of the main protease of SARS-CoV-2 Li H, Komori A, Li M, Chen X, Yang AWH, Sun X, Liu Y, Hung A, Zhao X, Zhou L. J Mol Liq. 2023 Mar 15;374:121253.
• Evaluation of Mollugo oppositifolia Linn. as cholinesterase and β-secretase enzymes inhibitor Das B, Bhardwaj PK, Sharma N, Sarkar A, Haldar PK, Mukherjee PK. Front Pharmacol. 2023 Jan 4;13:990926.
• Combination of structure-based virtual screening, molecular docking and molecular dynamics approaches for the discovery of anti-prion fibril flavonoids Jheng CP, Lee CI. Front Mol Biosci. 2023 Jan 5;9:1088733.
• Non-Nucleoside Inhibitors Decrease Foot-and-Mouth Disease Virus Replication by Blocking the Viral 3Dpol Theerawatanasirikul S, Semkum P, Lueangaramkul V, Chankeeree P, Thangthamniyom N, Lekcharoensuk P. Viruses. 2022 Dec 30;15(1):124.
• Antileishmanial Activity of Clinanthus milagroanthus S. Leiva & Meerow (Amaryllidaceae) Collected in Peru Soto-Vásquez MR, Alvarado-García PAA, Osorio EH, Tallini LR, Bastida J. Plants (Basel). 2023 Jan 10;12(2):322.
• Fighting Antibiotic Resistance: New Pyrimidine-Clubbed Benzimidazole Derivatives as Potential DHFR Inhibitors Haque MA, Marathakam A, Rana R, Almehmadi SJ, Tambe VB, Charde MS, Islam F, Siddiqui FA, Culletta G, Almerico AM, Tutone M, Khan SL. Molecules. 2023 Jan 4;28(2):501.
• Structure-Based Identification of Natural-Product-Derived Compounds with Potential to Inhibit HIV-1 Entry Ugwu-Korie N, Quaye O, Wright E, Languon S, Agyapong O, Broni E, Gupta Y, Kempaiah P, Kwofie SK. Molecules. 2023 Jan 4;28(2):474.
• Red Blood Cell Substitutes: Liposome Encapsulated Hemoglobin and Magnetite Nanoparticle Conjugates as Oxygen Carriers Hafeez S, Zaidi NUSS. Int J Mol Sci. 2023 Jan 13;24(2):1618.
• Marmesin and Marmelosin Interact with the Heparan Sulfatase-2 Active Site: Potential Mechanism for Phytochemicals from Bael Fruit Extract as Antitumor Therapeutics Hemakumar C, Ravindranath BS, Ravishankar GA, Ramirez DC, Kiran SV. Oxid Med Cell Longev. 2023 Jan 5;2023:9982194.
• Computational Exploration of Anti-cancer Potential of Flavonoids against Cyclin-Dependent Kinase 8: An In Silico Molecular Docking and Dynamic Approach Rathod S, Shinde K, Porlekar J, Choudhari P, Dhavale R, Mahuli D, Tamboli Y, Bhatia M, Haval KP, Al-Sehemi AG, Pannipara M. ACS Omega. 2022 Dec 21;8(1):391-409.
• Phytochemical Screening and Evaluation of Pesticidal Efficacy in the Oleoresins of Globba sessiliflora Sims and In Silico Study Verma B, Karakoti H, Kumar R, Mahawer SK, Prakash O, Srivastava RM, Kumar S, Rawat S, Rawat DS, de Oliveira MS. Evid Based Complement Alternat Med. 2023 Jan 3;2023:5936513.
• Systems biology and in silico-based analysis of PCOS revealed the risk of metabolic disorders Hossain MA, Al Ashik SA, Mahin MR, Al Amin M, Rahman MH, Khan MA, Emran AA. Molecules. 2022 Dec 22;8(12):e12480.
• Virtual Screening, Synthesis, and Biological Evaluation of Some Carbohydrazide Derivatives as Potential DPP-IV Inhibitors Jadhav PB, Jadhav SB, Zehravi M, Mubarak MS, Islam F, Jeandet P, Khan SL, Hossain N, Rashid S, Ming LC, Sarker MMR, Azlina MFN. Molecules. 2022 Dec 24;28(1):149.
• Synthetic Analogs of Marine Alkaloid Aplysinopsin Suppress Anti-Apoptotic Protein BCL2 in Prostate Cancer El-Sawy ER, El-Shahid ZA, Soliman AAF, Nassrallah A, Abdelwahab AB, Kirsch G, Abdelmegeed H. Molecules. 2022 Dec 23;28(1):109.
• Bioinformatics and In silico approaches to identify novel biomarkers and key pathways for cancers that are linked to the progression of female infertility: A comprehensive approach for drug discovery Hossain MA, Sohel M, Rahman MH, Hasan MI, Khan MS, Amin MA, Islam MZ, Peng S. PLoS One. 2023 Jan 6;18(1):e0265746.
• Design, synthetic approach, in silico molecular docking and antibacterial activity of quinazolin-2,4-dione hybrids bearing bioactive scaffolds Abdelmonsef AH, Omar M, Rashdan HRM, Taha MM, Abobakr AM. RSC Adv. 2022 Dec 21;13(1):292-308.
• Cluster-based text mining for extracting drug candidates for the prevention of COVID-19 from the biomedical literature Supianto AA, Nurdiansyah R, Weng CW, Zilvan V, Yuwana RS, Arisal A, Pardede HF, Lee MM, Huang CH, Ng KL. J Taibah Univ Med Sci. 2023 Jan 4. doi: 10.1016/j.jtumed.2022.12.015.
• The integrative bioinformatics approaches to predict the xanthohumol as anti-breast cancer molecule: Targeting cancer cells signaling PI3K and AKT kinase pathway Gupta KK, Sharma KK, Chandra H, Panwar H, Bhardwaj N, Altwaijry NA, Alsfouk AA, Dlamini Z, Afzal O, Altamimi ASA, Khan S, Mishra AP. Front Oncol. 2022 Dec 15;12:950835.
• Molecular Modeling Targeting the ACE2 Receptor with Cannabis sativa’s Active Ingredients for Antiviral Drug Discovery against SARS-CoV-2 Infections El Ouafi Z, Rhalem W, Habib N, Idrissi Azami A, Sehli S, Al Idrissi N, Bakkali F, Abderrazak R, Merzouki M, Allali I, Amzazi S, Nejjari C, Ghazal H. Bioinform Biol Insights. 2022 Dec 22;16:11779322221145380.
• Computer-aided identification of potential inhibitors against Necator americanus glutathione S-transferase 3 Kwofie SK, Asiedu SO, Koranteng R, Quarshie E, Tiburu EK, Miller WA 3rd, Adinortey MB, Wilson MD. Inform Med Unlocked. 2022;30:100957.
• Molecular mechanism of Ferula asafoetida for the treatment of asthma: Network pharmacology and molecular docking approach Qasim M, Abdullah M, Ali Ashfaq U, Noor F, Nahid N, Alzamami A, Alturki NA, Khurshid M. Saudi J Biol Sci. 2023 Feb;30(2):103527.
• Gene expression profile analysis to discover molecular signatures for early diagnosis and therapies of triple-negative breast cancer Alam MS, Sultana A, Wang G, Haque Mollah MN. Front Mol Biosci. 2022 Dec 7;9:1049741.
• The Potential of 24-Propylcholestrol as Antibacterial Oral Bacteria of Enterococcus faecalis ATCC 29212 and Inhibitor Biofilms Formation: in vitro and in silico Study Windaryanti D, Gabriel CS, Hidayat IW, Zainuddin A, Dharsono HDA, Satari MH, Kurnia D. Adv Appl Bioinform Chem. 2022 Dec 22;15:99-111.
• Pharmacoinformatic approach to identify potential phytochemicals against SARS-CoV-2 spike receptor-binding domain in native and variants of concern Chinnadurai RK, Ponne S, Chitra L, Kumar R, Thayumanavan P, Subramanian B. Mol Divers. 2022 Dec 22:1–26.
• Andrographolide-based potential anti-inflammatory transcription inhibitors against nuclear factor NF-kappa-B p50 subunit (NF-κB p50): an integrated molecular and quantum mechanical approach Jain P, Sudandiradoss C. 3 Biotech. 2023 Jan;13(1):15.
• Unveiling chlorpyrifos mineralizing and tomato plant-growth activities of Enterobacter sp. strain HSTU-ASh6 using biochemical tests, field experiments, genomics, and in silico analyses Haque MA, Hossain MS, Ahmad I, Akbor MA, Rahman A, Manir MS, Patel HM, Cho KM. Front Microbiol. 2022 Nov 29;13:1060554.
• In vitro screening of anti-viral and virucidal effects against SARS-CoV-2 by Hypericum perforatum and Echinacea Bajrai LH, El-Kafrawy SA, Hassan AM, Tolah AM, Alnahas RS, Sohrab SS, Rehan M, Azhar EI. Sci Rep. 2022 Dec 15;12(1):21723.
• Molecular docking analysis of metformin analogues with GSK-3β Rajagopal PL, Umapathy VR, P S, Jh F, Govindan R, Palanisamy CP, Veeraraghavan VP, Jayaraman S. Bioinformation. 2022 Mar 31;18(3):269-272.
• Fibroblast growth factor 2 is a druggable target against glioblastoma: A computational investigation Siddique R, Abideen SA, Nabi G, Awan FM, Noor Khan S, Ullah F, Khan S, Xue M. Front Chem. 2022 Nov 25;10:1071929.
• Novel 1,2,3-Triazole-Based Benzothiazole Derivatives: Efficient Synthesis, DFT, Molecular Docking, and ADMET Studies Mirjafary Z, Mohammad Karbasi M, Hesamzadeh P, Shaker HR, Amiri A, Saeidian H. Molecules. 2022 Dec 5;27(23):8555.
• Can Crude Oil Exploration Influence the Phytochemicals and Bioactivity of Medicinal Plants? A Case of Nigerian Vernonia amygdalina and Ocimum gratissimum Diyaolu OA, Oluwabusola ET, Attah AF, Olori EO, Fagbemi AA, Preet G, Soldatou S, Moody JO, Jaspars M, Ebel R. Molecules. 2022 Nov 30;27(23):8372.
• Exploration of Anti-HIV Phytocompounds against SARS-CoV-2 Main Protease: Structure-Based Screening, Molecular Simulation, ADME Analysis and Conceptual DFT Studies Murali M, Gowtham HG, Shilpa N, Krishnappa HKN, Ledesma AE, Jain AS, Shati AA, Alfaifi MY, Elbehairi SEI, Achar RR, Silina E, Stupin V, Ortega-Castro J, Frau J, Flores-Holguín N, Amruthesh KN, Shivamallu C, Kollur SP, Glossman-Mitnik D. Molecules. 2022 Nov 28;27(23):8288.
• Synthesis and in vitro antibacterial, antifungal, anti-proliferative activities of novel adamantane-containing thiazole compounds Warda ET, El-Ashmawy MB, Habib EE, Abdelbaky MSM, Garcia-Granda S, Thamotharan S, El-Emam AA. Sci Rep. 2022 Dec 6;12(1):21058.
• Impact of SNPs, off-targets, and passive permeability on efficacy of BCL6 degrading drugs assigned by virtual screening and 3D-QSAR approach Karimi S, Shahabi F, Mubarak SMH, Arjmandi H, Hashemi ZS, Pourzardosht N, Zakeri A, Mahboobi M, Jahangiri A, Rahbar MR, Khalili S. Sci Rep. 2022 Dec 6;12(1):21091.
• Virtual screening and drug repositioning of FDA-approved drugs from the ZINC database to identify the potential hTERT inhibitors Afzaal H, Altaf R, Ilyas U, Zaman SU, Abbas Hamdani SD, Khan S, Zafar H, Babar MM, Duan Y. Front Pharmacol. 2022 Nov 18;13:1048691.
• Repurposing of drugs for combined treatment of COVID-19 cytokine storm using machine learning Gantla MR, Tsigelny IF, Kouznetsova VL. Med Drug Discov. 2023 Feb;17:100148.
• Carbapenem resistance gene crisis in A. baumannii: a computational analysis Zahra N, Zeshan B, Ishaq M. BMC Microbiol. 2022 Dec 3;22(1):290.
• Pharmacophore-based virtual screening approaches to identify novel molecular candidates against EGFR through comprehensive computational approaches and in-vitro studies Opo FADM, Moulay M, Zari A, Alqaderi A, Alkarim S, Zari T, Bhuiyan MA, Mahmoud MM, Aljoud F, Suhail M, Edris S, Ramadan WS, Kamal MA, Nemmiche S, Ahammad F. Front Pharmacol. 2022 Nov 15;13:1027890.
• Potential SARS-CoV-2 RdRp inhibitors of cytidine derivatives: Molecular docking, molecular dynamic simulations, ADMET, and POM analyses for the identification of pharmacophore sites M A Kawsar S, Hosen MA, Ahmad S, El Bakri Y, Laaroussi H, Ben Hadda T, Almalki FA, Ozeki Y, Goumri-Said S. PLoS One. 2022 Nov 28;17(11):e0273256.
• Measuring Structural Changes in Cytochrome c under Crowded Conditions Using In Vitro and In Silico Approaches Parray ZA, Naqvi AAT, Ahanger IA, Shahid M, Ahmad F, Hassan MI, Islam A. Polymers (Basel). 2022 Nov 9;14(22):4808.
• Virtual Screening of Artemisia annua Phytochemicals as Potential Inhibitors of SARS-CoV-2 Main Protease Enzyme Miandad K, Ullah A, Bashir K, Khan S, Abideen SA, Shaker B, Alharbi M, Alshammari A, Ali M, Haleem A, Ahmad S. Molecules. 2022 Nov 21;27(22):8103.
• Identification of Antiviral Compounds against Monkeypox Virus Profilin-like Protein A42R from Plantago lanceolata Bajrai LH, Alharbi AS, El-Day MM, Bafaraj AG, Dwivedi VD, Azhar EI. Molecules. 2022 Nov 9;27(22):7718.
• Pharmacophore modeling, molecular docking, and molecular dynamics studies to identify new 5-HT2AR antagonists with the potential for design of new atypical antipsychotics Martins AF, de Campos LJ, Conda-Sheridan M, de Melo EB. Mol Divers. 2022 Nov 21. doi: 10.1007/s11030-022-10553-y.
• Virtual screening based on the structure of more than 105 compounds against four key proteins of SARS-CoV-2: MPro, SRBD, RdRp, and PLpro Nabati F, Kamyabiamineh A, Kosari R, Ghasemi F, Seyedebrahimi S, Mohammadi S, Moradi M. Inform Med Unlocked. 2022;35:101134.
• Uncovering the Key Targets and Therapeutic Mechanisms of Qizhen Capsule in Gastric Cancer through Network Pharmacology and Bioinformatic Analyses Zhou W, Yu X, Zhang Z, Wang X, Nie C, Zhang G, Chen N, Zheng W. Comput Math Methods Med. 2022 Nov 10;2022:1718143.
• Insilico screening and pharmacokinetic properties of phytoconstituents from Ferula asafoetida H.Karst. (Heeng) as potential inhibitors of α-amylase and α-glucosidase for Type 2 Diabetes Mellitus Singh G. J Diabetes Metab Disord. 2022 Jul 11;21(2):1339-1347.
• Anopheles gambiae Trehalase Inhibitors for Malaria Vector Control: A Molecular Docking and Molecular Dynamics Study Adedeji EO, Oduselu GO, Ogunlana OO, Fatumo S, Koenig R, Adebiyi E. Insects. 2022 Nov 19;13(11):1070.
• Virtual Screening and Network Pharmacology-Based Study to Explore the Pharmacological Mechanism of Clerodendrum Species for Anticancer Treatment Gogoi B, Saikia SP. Evid Based Complement Alternat Med. 2022 Nov 2;2022:3106363.
• Design, synthesis, and cytotoxicity evaluation of novel indole-acylhydrazone derivatives of 4-pyridinone as potential histone deacetylase-2 inhibitors Naghi-Ganji N, Saghaei L, Tavakoli F, Azimian V, Mirian M, Sirous H, Rostami M. Res Pharm Sci. 2022 Sep 8;17(5):572-584.
• Amino Acid Conjugates of 2-Mercaptobenzimidazole Ameliorates High-Fat Diet-Induced Hyperlipidemia in Rats via Attenuation of HMGCR, APOB, and PCSK9 Shabbir R, Hayat Malik MN, Zaib M, Alamgeer, Jahan S, Khan MT. ACS Omega. 2022 Oct 27;7(44):40502-40511.
• Targeting notch signaling pathway in breast cancer stem cells through drug repurposing approach Pathak Y, Camps I, Mishra A, Tripathi V. Mol Divers. 2022 Nov 14. doi: 10.1007/s11030-022-10561-y.
• Design of a multi-epitope protein as a subunit vaccine against lumpy skin disease using an immunoinformatics approach Kar PP, Araveti PB, Kuriakose A, Srivastava A. Sci Rep. 2022 Nov 12;12(1):19411.
• Potent Alkaline Phosphatase Inhibitors, Pyrazolo-Oxothiazolidines: Synthesis, Biological Evaluation, Molecular Docking, and Kinetic Studies Hosseini Nasab N, Raza H, Shim RS, Hassan M, Kloczkowski A, Kim SJ. Int J Mol Sci. 2022 Oct 31;23(21):13262.
• Proteome-Based Investigation Identified Potential Drug Repurposable Small Molecules Against Monkeypox Disease Bhattacharjee A, Ahammad I, Chowdhury ZM, Das KC, Keya CA, Salimullah M. Mol Biotechnol. 2022 Nov 10:1–15.
• Drug-Repurposing Approach To Combat Staphylococcus aureus: Biomolecular and Binding Interaction Study Singh V, Dhankhar P, Dalal V, Tomar S, Golemi-Kotra D, Kumar P. ACS Omega. 2022 Oct 18;7(43):38448-38458.
• In vitro α-amylase and hemoglobin glycation inhibitory potential of Nigella sativa essential oil, and molecular docking studies of its principal components Dalli M, Daoudi NE, Abrigach F, Azizi SE, Bnouham M, Kim B, Gseyra N. Front Pharmacol. 2022 Oct 20;13:1036129.
• Phytocompounds From Edible Oil Seeds Target Hub Genes To Control Breast Cancer Kumar SA, Mohaideen NSMH, S H. Appl Biochem Biotechnol. 2022 Nov 7. doi: 10.1007/s12010-022-04224-9.
• Novel Aporphine- and Proaporphine-Clerodane Hybrids Identified from the Barks of Taiwanese Polyalthia longifolia (Sonn.) Thwaites var. pendula with Strong Anti-DENV2 Activity Lo IW, Liao GY, Lee JC, Chang CI, Wu YC, Chen YY, Liu SP, Su HJ, Liu CI, Kuo CY, Lin ZY, Li TL, Lin YS, Liaw CC. Pharmaceuticals (Basel). 2022 Sep 30;15(10):1218.
• Effect of Curcumin on Attenuation of Liver Cirrhosis via Genes/Proteins and Pathways: A System Pharmacology Study Mahmoudi A, Atkin SL, Jamialahmadi T, Banach M, Sahebkar A. Nutrients. 2022 Oct 17;14(20):4344.
• Virtual Screening and Quantitative Structure-Activity Relationship of Moringa oleifera with Melanoma Antigen A (MAGE-A) Genes against the Therapeutics of Non-Small Cell Lung Cancers (NSCLCs) Bhat SS, Mahapatra SD, R S, Sommano SR, Prasad SK. Cancers (Basel). 2022 Oct 15;14(20):5052.
• Glycosylated Flavonoid Compounds as Potent CYP121 Inhibitors of Mycobacterium tuberculosis Bajrai LH, Khateb AM, Alawi MM, Felemban HR, Sindi AA, Dwivedi VD, Azhar EI. Biomolecules. 2022 Sep 23;12(10):1356.
• Phytochemical Profile, In Vitro Bioactivity Evaluation, In Silico Molecular Docking and ADMET Study of Essential Oils of Three Vitex Species Grown in Tarai Region of Uttarakhand Karakoti H, Mahawer SK, Tewari M, Kumar R, Prakash O, de Oliveira MS, Rawat DS. Antioxidants (Basel). 2022 Sep 27;11(10):1911.
• Characterization of the binding of MRTX1133 as an avenue for the discovery of potential KRASG12D inhibitors for cancer therapy Issahaku AR, Mukelabai N, Agoni C, Rudrapal M, Aldosari SM, Almalki SG, Khan J. Sci Rep. 2022 Oct 22;12(1):17796.
• In silico investigations identified Butyl Xanalterate to competently target CK2α (CSNK2A1) for therapy of chronic lymphocytic leukemia Alsagaby SA, Iqbal D, Ahmad I, Patel H, Mir SA, Madkhali YA, Oyouni AAA, Hawsawi YM, Alhumaydhi FA, Alshehri B, Alturaiki W, Alanazi B, Mir MA, Al Abdulmonem W. Sci Rep. 2022 Oct 21;12(1):17648.
• Identification of novel natural drug candidates against BRAF mutated carcinoma; An integrative in-silico structure-based pharmacophore modeling and virtual screening process Dain Md Opo FA, Alsaiari AA, Rahman Molla MH, Ahmed Sumon MA, Yaghmour KA, Ahammad F, Mohammad F, Simal-Gandara J. Front Chem. 2022 Oct 4;10:986376.
• Designing of Thiazolidinones for COVID-19 and its Allied Diseases: An In silico Evaluation Raza MA, Farwa U, Ain NQU, Ishaque F, Yaseen M, Naveed M, Shabbir MA. ChemistrySelect. 2022 Sep 27;7(36):e202201793.
• In Vitro Antioxidant and Antimicrobial Potency of Mimosa pudica of Nepalese Terai Region: Insight into L-Mimosine as an Antibacterial Agent Mandal AK, Pandey A, Sah RK, Baral A, Sah P. Evid Based Complement Alternat Med. 2022 Oct 7;2022:6790314.
• Identification of compelling inhibitors of human norovirus 3CL protease to combat gastroenteritis: A structure-based virtual screening and molecular dynamics study He S, Nahhas AF, Habib AH, Alshehri MA, Alshamrani S, Asiri SA, Alnamshan MM, Helmi N, Al-Dhuayan I, Almulhim J, Alharbi AM, Su D, Kumari A, Rahaman A. Front Chem. 2022 Sep 30;10:1034911.
• Pyridine-N-Oxide Alkaloids from Allium stipitatum and Their Synthetic Disulfide Analogs as Potential Drug Candidates against Mycobacterium tuberculosis: A Molecular Docking, QSBAR, and ADMET Prediction Approach Amengor CDK, Orman E, Danquah CA, Ben IO, Biniyam PD, Harley BK. Biomed Res Int. 2022 Oct 7;2022:6261528.
• Computer-aided drug design of Azadirachta indica compounds against nervous necrosis virus by targeting grouper heat shock cognate protein 70 (GHSC70): quantum mechanics calculations and molecular dynamic simulation approaches Islam SI, Saloa S, Mahfuj S, Islam MJ, Mou MJ. Genomics Inform. 2022 Sep;20(3):e33.
• Analysis of 1-Aroyl-3-[3-chloro-2-methylphenyl] Thiourea Hybrids as Potent Urease Inhibitors: Synthesis, Biochemical Evaluation and Computational Approach Rasheed S, Aziz M, Saeed A, Ejaz SA, Channar PA, Zargar S, Abbas Q, Alanazi H, Hussain M, Alharbi M, Kim SJ, Wani TA, Raza H. Int J Mol Sci. 2022 Oct 1;23(19):11646.
• Glucogallin Attenuates the LPS-Induced Signaling in Macrophages and Protects Mice against Sepsis Singh R, Chandel S, Ghosh A, Matta T, Gautam A, Bhattacharya A, Babu SS, Sukla S, Nag D, Ravichandiran V, Roy S, Ghosh D. Int J Mol Sci. 2022 Sep 24;23(19):11254.
• Identification of Concomitant Inhibitors against Glutamine Synthetase and Isocitrate Lyase in Mycobacterium tuberculosis from Natural Sources Chanda A, Kalita S, Mishra AK, Changkakoti L, Sarma JB, Biswas K, Kakati D, Mohanta YK, Tanti B, Mahanta S, Saravanan M. Biomed Res Int. 2022 Oct 3;2022:4661491.
• Arylcoumarin perturbs SARS-CoV-2 pathogenesis by targeting the S-protein/ACE2 interaction Singh R, Kumar A, Rane JS, Khan R, Tripathi G, Ajay AK, Prakash A, Ray S. Sci Rep. 2022 Oct 11;12(1):17038.
• Reaction of 7α-bromo-6-nitrocholest-5-enes with hydrazine: Formation of steroidal pyrazolines and molecular docking against SARS-CoV-2 omicron protease Shahabuddin, Kumar A, Parveen M, Alam M. Steroids. 2022 Oct 5;188:109120.
• Bioinformatics and network-based screening and discovery of potential molecular targets and small molecular drugs for breast cancer Alam MS, Sultana A, Sun H, Wu J, Guo F, Li Q, Ren H, Hao Z, Zhang Y, Wang G. Front Pharmacol. 2022 Sep 20;13:942126.
• Effectiveness of Remdesivir in Comparison with Five Approved Antiviral Drugs for Inhibition of RdRp in Combat with SARS-CoV-2 Mahdian S, Arab SS. Iran J Sci Technol Trans A Sci. 2022 Sep 28;12(1):16186.
• The evolutionary footprint of influenza A subtype H3N2 strains in Bangladesh: implication of vaccine strain selection Rahman S, Hasan M, Alam MS, Uddin KMM, Moni S, Rahman M. Sci Rep. 2022;46(5):1359-1367.
• Multi-targeted molecular docking, pharmacokinetics, and drug-likeness evaluation of coumarin based compounds targeting proteins involved in development of COVID-19 Mun CS, Hui LY, Sing LC, Karunakaran R, Ravichandran V. Saudi J Biol Sci. 2022 Dec;29(12):103458.
• Preparation, identification, and molecular docking of novel elastase inhibitory peptide from walnut ( Juglans regia L.) meal Xiong Y, Peng P, Chen SJ, Chang M, Wang Q, Yin SN, Ren DF. Food Chem (Oxf). 2022 Oct 3;5:100139.
• GC-MS analysis, and evaluation of protective effect of Piper chaba stem bark against paracetamol-induced liver damage in Sprague-Dawley rats: Possible defensive mechanism by targeting CYP2E1 enzyme through in silico study Sarkar C, Mondal M, Al-Khafaji K, El-Kersh DM, Jamaddar S, Ray P, Roy UK, Afroze M, Moniruzzaman M, Khan M, Asha UH, Khalipha ABR, Mori E, de Lacerda BCGV, Araújo IM, Coutinho HDM, Shill MC, Islam MT. Life Sci. 2022 Oct 5;309:121044.
• Identification of Potential Diuretic and Laxative Drug Candidates from Avicennia officinalis L. Bark through In Vivo Mice Model Studies and In Vitro Gas Chromatography-Mass Spectrometry and Molecular Docking Analysis Islam MN, Hasan MF, Dey A, Bokshi B, Das AK, Sadhu SK, Biswas NN. Evid Based Complement Alternat Med. 2022 Sep 19;2022:4409250.
• Anti-metastatic Potential of Natural Triterpenoid Cucurbitacin B Against Cholangiocarcinoma Cells by Targeting Src Protein Kaewmeesri P, Pocasap P, Kukongviriyapan V, Prawan A, Kongpetch S, Senggunprai L. Integr Cancer Ther. 2022 Jan-Dec;21:15347354221124861.
• In-Silico Molecular Modeling Studies to Identify Novel Potential Inhibitors of HPV E6 Protein Soumia M, Hajji H, El Mzibri M, Younes FZ, Mohammed B, Mohamed B, Benaissa M. Vaccines (Basel). 2022 Sep 2;10(9):1452.
• Phenolic Constituents from Wendlandia tinctoria var. grandis (Roxb.) DC. Stem Deciphering Pharmacological Potentials against Oxidation, Hyperglycemia, and Diarrhea: Phyto-Pharmacological and Computational Approaches Farzana M, Hossain MJ, El-Shehawi AM, Sikder MAA, Rahman MS, Al-Mansur MA, Albogami S, Elseehy MM, Roy A, Uddin MA, Rashid MA. Molecules. 2022 Sep 13;27(18):5957.
• Ultrasonic-Assisted Synthesis of Benzofuran Appended Oxadiazole Molecules as Tyrosinase Inhibitors: Mechanistic Approach through Enzyme Inhibition, Molecular Docking, Chemoinformatics, ADMET and Drug-Likeness Studies Irfan A, Zahoor AF, Kamal S, Hassan M, Kloczkowski A. Int J Mol Sci. 2022 Sep 19;23(18):10979.
• Natural Xylooligosaccharides Exert Antitumor Activity via Modulation of Cellular Antioxidant State and TLR4 Batsalova T, Georgiev Y, Moten D, Teneva I, Dzhambazov B. Int J Mol Sci. 2022 Sep 9;23(18):10430.
• Targeted Isolation of Antibiotic Brominated Alkaloids from the Marine Sponge Pseudoceratina durissima Using Virtual Screening and Molecular Networking Lever J, Kreuder F, Henry J, Hung A, Allard PM, Brkljača R, Rix C, Taki AC, Gasser RB, Kaslin J, Wlodkowic D, Wolfender JL, Urban S. Mar Drugs. 2022 Aug 29;20(9):554.
• Modulation of Intestinal Corticotropin-Releasing Hormone Signaling by the Herbal Preparation STW 5-II: Possible Mechanisms for Irritable Bowel Syndrome Management Elbadawi M, Ammar RM, Rabini S, Klauck SM, Efferth T. Pharmaceuticals (Basel). 2022 Sep 8;15(9):1121.
• Consensus docking and MM-PBSA computations identify putative furin protease inhibitors for developing potential therapeutics against COVID-19 Dankwa B, Broni E, Enninful KS, Kwofie SK, Wilson MD. Struct Chem. 2022 Sep 14:1-21.
• A Potential Anticancer Mechanism of Finger Root ( Boesenbergia rotunda) Extracts against a Breast Cancer Cell Line Widyananda MH, Wicaksono ST, Rahmawati K, Puspitarini S, Ulfa SM, Jatmiko YD, Masruri M, Widodo N. Scientifica (Cairo). 2022 Sep 5;2022:9130252.
• Abetting host immune response by inhibiting rhipicephalus sanguineus Evasin-1: An in silico approach Castrosanto MA, Mukerjee N, Ramos AR, Maitra S, Manuben JJP, Das P, Malik S, Hasan MM, Alexiou A, Dey A, Kamal MA, Aljarba NH, Alkahtani S, Ghosh A. PLoS One. 2022 Sep 13;17(9):e0271401.
• Association of Cytotoxic T-Lymphocyte Antigen-4 Gene Polymorphism with Type 1 Diabetes Mellitus: In silico Analysis of Biological Features of CTLA-4 Protein on Ethiopian Population Ebrahim E, Teklu T, Tajebe F, Wondmagegn T, Akelew Y, Fiseha M. Diabetes Metab Syndr Obes. 2022 Sep 5;15:2733-2751.
• Virtual Screening of Alkaloid and Terpenoid Inhibitors of SMT Expressed in Naegleria sp Abraham J, Chauhan N, Ray S. Molecules. 2022 Sep 5;27(17):5727.
• Virtual Screening in the Identification of Sirtuins’ Activity Modulators Abbotto E, Scarano N, Piacente F, Millo E, Cichero E, Bruzzone S. Molecules. 2022 Sep 1;27(17):5641.
• Identification and Characterization of Malate Dehydrogenases in Tomato ( Solanum lycopersicum L.) Imran M, Munir MZ, Ialhi S, Abbas F, Younus M, Ahmad S, Naeem MK, Waseem M, Iqbal A, Gul S, Widemann E, Shafiq S. Int J Mol Sci. 2022 Sep 2;23(17):10028.
• In silico investigation and potential therapeutic approaches of natural products for COVID-19: Computer-aided drug design perspective Rahman MM, Islam MR, Akash S, Mim SA, Rahaman MS, Emran TB, Akkol EK, Sharma R, Alhumaydhi FA, Sweilam SH, Hossain ME, Ray TK, Sultana S, Ahmed M, Sobarzo-Sánchez E, Wilairatana P. Front Cell Infect Microbiol. 2022 Aug 22;12:929430.
• Computational discovery of novel inhibitory candidates targeting versatile transcriptional repressor MBD2 Çalışkaner ZO. J Mol Model. 2022 Sep 6;28(10):296.
• Computational Biology of BRCA2 in Male Breast Cancer, through Prediction of Probable nsSNPs, and Hit Identification Shinde SD, Satpute DP, Behera SK, Kumar D. ACS Omega. 2022 Aug 17;7(34):30447-30461.
• Analgesic, Anti-inflammatory, Antipyretic, and In Silico Measurements of Sonneratia caseolaris (L.) Fruits from Sundarbans, Bangladesh Kundu P, Debnath SL, Devnath HS, Saha L, Sadhu SK. Biomed Res Int. 2022 Aug 24;2022:1405821.
• Tackling Microbial Resistance with Isatin-Decorated Thiazole Derivatives: Design, Synthesis, and in vitro Evaluation of Antimicrobial and Antibiofilm Activity Kassab RM, Al-Hussain SA, Elleboudy NS, Albohy A, Zaki MEA, Abouzid KAM, Muhammad ZA. Drug Des Devel Ther. 2022 Aug 25;16:2817-2832.
• β-Sitosterol could serve as a dual inhibitor of Trypanosoma congolense sialidase and phospholipase A 2: in vitro kinetic analyses and molecular dynamic simulations Aminu S, Danazumi AU, Alhafiz ZA, Gorna MW, Ibrahim MA. Mol Divers. 2022 Aug 30. doi: 10.1007/s11030-022-10517-2.
• Distinct GmASMTs are involved in regulating transcription factors and signalling cross-talk across embryo development, biotic, and abiotic stress in soybean Kumar G, Arya M, Padma R, Puthusseri B, Giridhar P. Front Plant Sci. 2022 Aug 11;13:948901.
• Identification of novel key genes and potential candidate small molecule drugs in diabetic kidney disease using comprehensive bioinformatics analysis Li B, Ye S, Fan Y, Lin Y, Li S, Peng H, Diao H, Chen W. Front Genet. 2022 Aug 12;13:934555.
• Docking simulation and ADMET prediction based investigation on the phytochemical constituents of Noni ( Morinda citrifolia) fruit as a potential anticancer drug Chandran K, Shane DI, Zochedh A, Sultan AB, Kathiresan T. In Silico Pharmacol. 2022 Aug 25;10(1):14.
• Evaluation for substitution of stem bark with small branches of Cassia fistula Linn for traditional medicinal uses: A comparative chemical profiling studies by HPLC, LC-MS, GC-MS Meena AK, Ilavarasan R, Perumal A, Singh R, Ojha V, Srikanth N, Dhiman KS. Heliyon. 2022 Aug 14;8(8):e10251.
• Inhibition of Hepatitis E Virus Replication by Novel Inhibitor Targeting Methyltransferase Hooda P, Chaudhary M, Parvez MK, Sinha N, Sehgal D. Viruses. 2022 Aug 15;14(8):1778.
• Novel Isoxazole Derivative Attenuates Ethanol-Induced Gastric Mucosal Injury through Inhibition of H +/K +-ATPase Pump, Oxidative Stress and Inflammatory Pathways Razzaq S, Minhas AM, Qazi NG, Nadeem H, Khan AU, Ali F, Hassan SSU, Bungau S. Molecules. 2022 Aug 9;27(16):5065.
• Toxicity Assessment of an Anti-Cancer Drug of p-Toluene Sulfonamide in Zebrafish Larvae Based on Cardiovascular and Locomotion Activities Young AYW, Audira G, Saputra F, Alos HC, Aventurado CA, Lai YH, Vasquez RD, Hsiao CD, Hung CH. Biomolecules. 2022 Aug 10;12(8):1103.
• Chemico-Biological Profiling of Blumea lacera (Burm.f.) DC. (Family: Asteraceae) Provides New Insights as a Potential Source of Antioxidant, Cytotoxic, Antimicrobial, and Antidiarrheal Agents Ashrafi S, Alam S, Islam A, Emon NU, Islam QS, Ahsan M. Evid Based Complement Alternat Med. 2022 Aug 12;2022:2293415.
• Virus-host interaction analysis in colorectal cancer identifies core virus network signature and small molecules A V S SK, Sinha S, Donakonda S. Comput Struct Biotechnol J. 2022 Jul 28;20:4025-4039.
• Cephalosporin as Potent Urease and Tyrosinase Inhibitor: Exploration through Enzyme Inhibition, Kinetic Mechanism, and Molecular Docking Studies Alqahtani YS, Alyami BA, Alqarni AO, Mahnashi MH, Ali A, Javed Q, Hassan M, Ehsan M. Biomed Res Int. 2022 Jul 28;2022:1092761.
• Alpinumisoflavone against cancer pro-angiogenic targets: In silico, In vitro, and In ovo evaluation Alos HC, Billones JB, Castillo AL, Vasquez RD. Daru. 2022 Aug 4. doi: 10.1007/s40199-022-00445-9.
• Newly Synthesized Pyrazolinone Chalcones as Anticancer Agents via Inhibiting the PI3K/Akt/ERK1/2 Signaling Pathway Noser AA, Shehadi IA, Abdelmonsef AH, Salem MM. ACS Omega. 2022 Jun 27;7(29):25265-25277.
• Open-Source Browser-Based Tools for Structure-Based Computer-Aided Drug Discovery Wang A, Durrant JD. Molecules. 2022 Jul 20;27(14):4623.
• A New Investigation into the Molecular Mechanism of Andrographolide towards Reducing Cytokine Storm Alzahrani A. Molecules. 2022 Jul 17;27(14):4555.
• Friedelin Attenuates Neuronal Dysfunction and Memory Impairment by Inhibition of the Activated JNK/NF-κB Signalling Pathway in Scopolamine-Induced Mice Model of Neurodegeneration Sandhu M, Irfan HM, Shah SA, Ahmed M, Naz I, Akram M, Fatima H, Farooq AS. Molecules. 2022 Jul 14;27(14):4513.
• Comparative Study of Three Dyes’ Adsorption onto Activated Carbon from Chenopodium quinoa Willd and Quillaja saponaria Abril D, Ferrer V, Mirabal-Gallardo Y, Cabrera-Barjas G, Segura C, Marican A, Pereira A, Durán-Lara EF, Valdés O. Materials (Basel). 2022 Jul 14;15(14):4898.
• Discovery of Small Molecules from Echinacea angustifolia Targeting RNA-Dependent RNA Polymerase of Japanese Encephalitis Virus Yadav P, El-Kafrawy SA, El-Day MM, Alghafari WT, Faizo AA, Jha SK, Dwivedi VD, Azhar EI. Life (Basel). 2022 Jun 24;12(7):952.
• Development of New Potential Inhibitors of β1 Integrins through In Silico Methods-Screening and Computational Validation Vasconcelos D, Chaves B, Albuquerque A, Andrade L, Henriques A, Sartori G, Savino W, Caffarena E, Martins-Da-Silva JH. Life (Basel). 2022 Jun 22;12(7):932.
• Anthocyanins Found in Pinot Noir Waste Induce Target Genes Related to the Nrf2 Signalling in Endothelial Cells Herrera-Bravo J, Beltrán JF, Huard N, Saavedra K, Saavedra N, Alvear M, Lanas F, Salazar LA. Antioxidants (Basel). 2022 Jun 24;11(7):1239.
• Variations of SARS-CoV-2 in the Iranian population and candidate putative drug-like compounds to inhibit the mutated proteins Mortezaei Z, Mohammadian A, Tavallaei M. Heliyon. 2022 Jul;8(7):e09910.
• Activation of TLR-pathway to induce host Th1 immune response against visceral leishmaniasis: Involvement of galactosylated-flavonoids Pradhan S, Snehlata, Manna D, Karmakar S, Singh MK, Bhattacharya A, Mukherjee B, Paul J. Heliyon. 2022 Jul 3;8(7):e09868.
• Gene and protein interaction network analysis in the epithelial-mesenchymal transition of Hertwig’s Epithelial Root Sheath reveals periodontal regenerative drug targets – An in silico study Yadalam PK, Krishnamurthi I, Srimathi R, Alzahrani KJ, Mugri MH, Sayed M, Almadi KH, Alkahtany MF, Almagbol M, Bhandi S, Baeshen HA, Raj AT, Patil S. Saudi J Biol Sci. 2022 May;29(5):3822-3829.
• Structure-Activity Relationship Analysis of Flavonoids and Its Inhibitory Activity Against BACE1 Enzyme Toward a Better Therapy for Alzheimer’s Disease Mohamed Yusof NIS, Abdullah ZL, Othman N, Mohd Fauzi F. Front Chem. 2022 Jun 27;10:874615.
• Towards Covid-19 TMPRSS2 enzyme inhibitors and antimicrobial agents: Synthesis, antimicrobial potency, molecular docking, and drug-likeness prediction of thiadiazole-triazole hybrids Rashdan HRM, Abdelmonsef AH. J Mol Struct. 2022 Nov 15;1268:133659.
• Insights from the molecular docking analysis of colistin with the PmrA protein model from Acinetobacter baumannii Ganeshan S, Shakibaie MR, Rajagopal R. Bioinformation. 2022 Jan 31;18(1):41-49.
• Design and Synthesis of Carbothioamide/Carboxamide-Based Pyrazoline Analogs as Potential Anticancer Agents: Apoptosis, Molecular Docking, ADME Assay, and DNA Binding Studies Rana M, Faizan MI, Dar SH, Ahmad T, Rahisuddin. ACS Omega. 2022 Jun 23;7(26):22639-22656.
• Fragment-based inhibitor design for SARS-CoV2 main proteasee Andola P, Pagag J, Laxman D, Guruprasad L. Struct Chem. 2022 Jul 4:1-21.
• Investigation Driven by Network Pharmacology on Potential Components and Mechanism of DGS, a Natural Vasoprotective Combination, for the Phytotherapy of Coronary Artery Disease Zhang YG, Liu XX, Zong JC, Zhang YT, Dong R, Wang N, Ma ZH, Li L, Wang SL, Mu YL, Wang SS, Liu ZM, Han LW. Molecules. 2022 Jun 24;27(13):4075.
• In Silico Molecular Dynamics of Griseofulvin and Its Derivatives Revealed Potential Therapeutic Applications for COVID-19 Aris P, Mohamadzadeh M, Wei Y, Xia X. Int J Mol Sci. 2022 Jun 21;23(13):6889.
• Development of Multi-epitope Based Subunit Vaccine Against Crimean-Congo Hemorrhagic Fever Virus Using Reverse Vaccinology Approach Imran MA, Islam MR, Saha A, Ferdousee S, Mishu MA, Ghosh A. Int J Pept Res Ther. 2022;28(4):124.
• Computational exploration of maternal embryonic leucine zipper kinase (MELK) as a cancer drug target Makki Almansour N. Saudi J Biol Sci. 2022 Jul;29(7):103335.
• Structural Elucidation of Rift Valley Fever Virus L Protein towards the Discovery of Its Potential Inhibitors Alamri MA, Mirza MU, Adeel MM, Ashfaq UA, Tahir Ul Qamar M, Shahid F, Ahmad S, Alatawi EA, Albalawi GM, Allemailem KS, Almatroudi A. Pharmaceuticals (Basel). 2022 May 25;15(6):659.
• An Integrated Mass Spectrometry-Based Glycomics-Driven Glycoproteomics Analytical Platform to Functionally Characterize Glycosylation Inhibitors Alvarez MRS, Zhou Q, Grijaldo SJB, Lebrilla CB, Nacario RC, Heralde FM 3rd, Rabajante JF, Completo GC. Molecules. 2022 Jun 14;27(12):3834.
• Homology Modelling, Molecular Docking and Molecular Dynamics Simulation Studies of CALMH1 against Secondary Metabolites of Bauhinia variegata to Treat Alzheimer’s Disease Khare N, Maheshwari SK, Rizvi SMD, Albadrani HM, Alsagaby SA, Alturaiki W, Iqbal D, Zia Q, Villa C, Jha SK, Jha NK, Jha AK. Brain Sci. 2022 Jun 12;12(6):770.
• Protein Expression Profiling and Virtual Drug Screening as an Approach for Individualized Therapy of Small Cell Vaginal Carcinoma Saeed MEM, Khalid HE, Thakur SK, Efferth T. Cancer Genomics Proteomics. 2022 Jul-Aug;19(4):512-525.
• In silico study to identify novel potential thiadiazole-based molecules as anti-Covid-19 candidates by hierarchical virtual screening and molecular dynamics simulations Rashdan HRM, Abdelmonsef AH. Struct Chem. 2022 Jun 15:1-13.
• Computational repurposing approach for targeting the critical spike mutations in B.1.617.2 (delta), AY.1 (delta plus) and C.37 (lambda) SARS-CoV-2 variants using exhaustive structure-based virtual screening, molecular dynamic simulations and MM-PBSA methods Ebrahimi M, Karami L, Alijanianzadeh M. Comput Biol Med. 2022 Aug;147:105709.
• Molecular Structure-Based Screening of the Constituents of Calotropis procera Identifies Potential Inhibitors of Diabetes Mellitus Target Alpha Glucosidase Adinortey CA, Kwarko GB, Koranteng R, Boison D, Obuaba I, Wilson MD, Kwofie SK. Curr Issues Mol Biol. 2022 Feb 21;44(2):963-987.
• Exploration of Potential Ewing Sarcoma Drugs from FDA-Approved Pharmaceuticals through Computational Drug Repositioning, Pharmacogenomics, Molecular Docking, and MD Simulation Studies Hassan M, Yasir M, Shahzadi S, Kloczkowski A. ACS Omega. 2022 Jun 1;7(23):19243-19260.
• Hybrid N-Acylcysteines as Dual-Acting Matrix Disruptive and Anti-Quorum Sensing Agents Fighting Pseudomonas aeruginosa Biofilms: Design, Synthesis, Molecular Docking Studies, and In Vitro Assays Abo-Dya NE, Agha KA, Abbas HA, Abu-Kull ME, Alahmdi MI, Osman NA. ACS Omega. 2022 Jun 3;7(23):19879-19891.
• In vitro and in silico Studies Reveal Bacillus cereus AA-18 as a Potential Candidate for Bioremediation of Mercury-Contaminated Wastewater Amin A, Naveed M, Sarwar A, Rasheed S, Saleem HGM, Latif Z, Bechthold A. Front Microbiol. 2022 Jun 6;13:847806.
• Targeting the Plasmodium falciparum’s Thymidylate Monophosphate Kinase for the Identification of Novel Antimalarial Natural Compounds Enninful KS, Kwofie SK, Tetteh-Tsifoanya M, Lamptey ANL, Djameh G, Nyarko S, Ghansah A, Wilson MD. Front Cell Infect Microbiol. 2022 May 25;12:868529.
• Synergistic interactions of repurposed drugs that inhibit Nsp1, a major virulence factor for COVID-19 Kao HT, Orry A, Palfreyman MG, Porton B. Sci Rep. 2022 Jun 17;12(1):10174.
• Allelic Variation in Zmfatb Gene Defines Variability for Fatty Acids Composition Among Diverse Maize Genotypes Katral A, Muthusamy V, Zunjare RU, Chhabra R, Maman S, Yadava DK, Hossain F. Front Nutr. 2022 May 6;9:845255.
• RHAMNETIN IS A BETTER INHIBITOR OF SARS-COV-2 2′-O-METHYLTRANSFERASE THAN DOLUTEGRAVIR: A COMPUTATIONAL PREDICTION Rowaiye AB, Oli AN, Onuh OA, Emeter NW, Bur D, Obideyi OA, Dayisi OC, Akpa JN, Birah L, Omaka EE, Iseghohi FO, Otitoju AP, Uzor PF, Okoyeh JN. Afr J Infect Dis. 2022 May 6;16(2):80-96.
• Repurposing the natural compounds as potential therapeutic agents for COVID-19 based on the molecular docking study of the main protease and the receptor-binding domain of spike protein Eskandari V. J Mol Model. 2022 May 16;28(6):153.
• Antiviral phytocompounds “ellagic acid” and “(+)-sesamin” of Bridelia retusa identified as potential inhibitors of SARS-CoV-2 3CL pro using extensive molecular docking, molecular dynamics simulation studies, binding free energy calculations, and bioactivity prediction Umar AK, Zothantluanga JH, Aswin K, Maulana S, Sulaiman Zubair M, Lalhlenmawia H, Rudrapal M, Chetia D. Struct Chem. 2022 May 10:1-21.
• NMR Characterization of Long-Chain Fatty Acylcarnitine Binding to the Mitochondrial Carnitine/Acylcarnitine Carrier Zhang N, Jia X, Fan S, Wu B, Wang S, OuYang B. Int J Mol Sci. 2022 Apr 21;23(9):4608.
• Metabolite trafficking enables membrane-impermeable-terpene secretion by yeast Son SH, Kim JE, Park G, Ko YJ, Sung BH, Seo J, Oh SS, Lee JY. Nat Commun. 2022 May 11;13(1):2605.
• Novel Sunifiram-carbamate hybrids as potential dual acetylcholinesterase inhibitor and NMDAR co-agonist: simulation-guided analogue design and pharmacological screening Agha KA, Abo-Dya NE, Issahaku AR, Agoni C, Soliman MES, Abdel-Aal EH, Abdel-Samii ZK, Ibrahim TS. J Enzyme Inhib Med Chem. 2022 Dec;37(1):1241-1256.
• In Silico Identification and Characterization of a Hypothetical Protein From Rhodobacter capsulatus Revealing S-Adenosylmethionine-Dependent Methyltransferase Activity Mark Mondol S, Das D, Priom DM, Shaminur Rahman M, Rafiul Islam M, Rahaman MM. Bioinform Biol Insights. 2022 Apr 22;16:11779322221094236.
• The predictive potential of different molecular markers linked to amikacin susceptibility phenotypes in Pseudomonas aeruginosa Nageeb WM, Hetta HF. PLoS One. 2022 Apr 25;17(4):e0267396.
• Nanoconjugate Synthesis of Elaeocarpus ganitrus and the Assessment of Its Antimicrobial and Antiproliferative Properties Mahajanakatti AB, Deepak TS, Achar RR, Pradeep S, Prasad SK, Narayanappa R, Bhaskar D, Shetty S, Melappa G, Chandramouli L, Mazumdar S, Silina E, Stupin V, Srinivasa C, Shivamallu C, Kollur SP. Molecules. 2022 Apr 10;27(8):2442.
• Conformational Changes in the BSA-LT4 Complex Induced by the Presence of Vitamins: Spectroscopic Approach and Molecular Docking Cazacu N, Chilom CG, David M, Florescu M. Int J Mol Sci. 2022 Apr 11;23(8):4215.
• Prediction of Prognosis and Recurrence of Bladder Cancer by ECM-Related Genes Zhao H, Chen Z, Fang Y, Su M, Xu Y, Wang Z, Gyamfi MA, Zhao J. J Immunol Res. 2022 Apr 12;2022:1793005.
• Enhancement of Methane Catalysis Rates in Methylosinus trichosporium OB3b Samanta D, Govil T, Saxena P, Gadhamshetty V, Krumholz LR, Salem DR, Sani RK. Biomolecules. 2022 Apr 9;12(4):560.
• Catabolic profiling of selective enzymes in the saccharification of non-food lignocellulose parts of biomass into functional edible sugars and bioenergy: An in silico bioprospecting Paul PK, Al Azad S, Rahman MH, Farjana M, Uddin MR, Dey D, Mahmud S, Ema TI, Biswas P, Anjum M, Akhi OJ, Ahmed SZ. J Adv Vet Anim Res. 2022 Jan 14;9(1):19-32.
• Synthesis and Characterization of an Inclusion Complex of dl-Aminoglutethimide with β-Cyclodextrin and Its Innovative Application in a Biological System: Computational and Experimental Investigations Ray S, Roy N, Barman BK, Karmakar P, Bomzan P, Rajbanshi B, Dakua VK, Dutta A, Kumar A, Roy MN. ACS Omega. 2022 Mar 28;7(13):11208-11216.
• Antibiotic heliomycin and its water-soluble 4-aminomethylated derivative provoke cell death in T24 bladder cancer cells by targeting sirtuin 1 (SIRT1) Lin MH, Islam A, Liu YH, Weng CW, Zhan JH, Liang RH, Tikhomirov AS, Shchekotikhin AE, Chueh PJ. Am J Cancer Res. 2022 Mar 15;12(3):1042-1055.
• Molecular and structural insights of β-boswellic acid and glycyrrhizic acid as potent SARS-CoV-2 Envelope protein inhibitors Fatima SW, Alam S, Khare SK. Phytomed Plus. 2022 May;2(2):100241.
• Integrated bioinformatics-cheminformatics approach towards locating pseudo-potential antiviral marine alkaloids against SARS-CoV-2-Mpro Swain SS, Singh SR, Sahoo A, Panda PK, Hussain T, Pati S. Proteins. 2022 Apr 5. doi: 10.1002/prot.26341.
• In silico evidence for prednisone and progesterone efficacy in recurrent implantation failure treatment Mahdian S, Zarrabi M, Moini A, Shahhoseini M, Movahedi M. J Mol Model. 2022 Mar 26;28(4):105.
• Computational Identification of Druggable Bioactive Compounds from Catharanthus roseus and Avicennia marina against Colorectal Cancer by Targeting Thymidylate Synthase Islam MR, Awal MA, Khames A, Abourehab MAS, Samad A, Hassan WMI, Alam R, Osman OI, Nur SM, Molla MHR, Abdulrahman AO, Rajia S, Ahammad F, Hasan MN, Qadri I, Kim B. Molecules. 2022 Mar 24;27(7):2089.
• Identifying HSV-1 Inhibitors from Natural Compounds via Virtual Screening Targeting Surface Glycoprotein D Wu J, Power H, Miranda-Saksena M, Valtchev P, Schindeler A, Cunningham AL, Dehghani F. Pharmaceuticals (Basel). 2022 Mar 16;15(3):361.
• Epitope-based peptide vaccine design and elucidation of novel compounds against 3C like protein of SARS-CoV-2 Sajid M, Marriam S, Mukhtar H, Sohail S, Sajid M, Sehgal SA. PLoS One. 2022 Mar 24;17(3):e0264700.
• In Silico Evaluation of Antifungal Compounds from Marine Sponges against COVID-19-Associated Mucormycosis Pokharkar O, Lakshmanan H, Zyryanov G, Tsurkan M. Mar Drugs. 2022 Mar 20;20(3):215.
• Understanding the activating mechanism of the immune system against COVID-19 by Traditional Indian Medicine: Network pharmacology approach Thirumal Kumar D, Shree Devi MS, Udhaya Kumar S, Sherlin A, Mathew A, Lakshmipriya M, Sathiyarajeswaran P, Gnanasambandan R, Siva R, Magesh R, George Priya Doss C. Adv Protein Chem Struct Biol. 2022;129:275-379.
• Novel prevention insights into depletion of oxidative stress status through regular exercise and grape seed effective substance in heart ischemia rat model Zarei S, Taghian F, Sharifi G, Abedi H. Food Sci Nutr. 2022 Jan 19;10(3):833-845.
• Sesquiterpene Lactones Attenuate Paclitaxel Resistance Via Inhibiting MALAT1/STAT3/ FUT4 Axis and P-Glycoprotein Transporters in Lung Cancer Cells Ding Y, Zhen Z, Nisar MA, Ali F, Din RU, Khan M, Mughal TA, Alam G, Liu L, Saleem MZ. Front Pharmacol. 2022 Feb 24;13:795613.
• Biological and Cheminformatics Studies of Newly Designed Triazole Based Derivatives as Potent Inhibitors against Mushroom Tyrosinase Hassan M, Vanjare BD, Sim KY, Raza H, Lee KH, Shahzadi S, Kloczkowski A. Molecules. 2022 Mar 7;27(5):1731.
• Design and various in silico studies of the novel curcumin derivatives as potential candidates against COVID-19 -associated main enzymes Alici H, Tahtaci H, Demir K. Comput Biol Chem. 2022 Feb 26;98:107657.
• Synthesis, Biological Evaluation, 2D-QSAR, and Molecular Simulation Studies of Dihydropyrimidinone Derivatives as Alkaline Phosphatase Inhibitors Altaf R, Nadeem H, Iqbal MN, Ilyas U, Ashraf Z, Imran M, Muhammad SA. ACS Omega. 2022 Feb 18;7(8):7139-7154.
• Targeting the RBD of Omicron Variant (B.1.1.529) with Medicinal Phytocompounds to Abrogate the Binding of Spike Glycoprotein with the hACE2 Using Computational Molecular Search and Simulation Approach Hakami AR. Biology (Basel). 2022 Feb 7;11(2):258.
• In Silico Screening of Bioactive Compounds of Representative Seaweeds to Inhibit SARS-CoV-2 ACE2-Bound Omicron B.1.1.529 Spike Protein Trimer Bharathi M, Sivamaruthi BS, Kesika P, Thangaleela S, Chaiyasut C. Mar Drugs. 2022 Feb 17;20(2):148.
• Molecular docking of phenolic compounds and screening of antioxidant and antidiabetic potential of Moringa oleifera ethanolic leaves extract from Qassim region, Saudi Arabia Chigurupati S, Al-Murikhy A, Almahmoud SA, Almoshari Y, Saber Ahmed A, Vijayabalan S, Ghazi Felemban S, Raj Palanimuthu V. Saudi J Biol Sci. 2022 Feb;29(2):854-859.
• Phytochemicals of Euphorbia hirta L. and Their Inhibitory Potential Against SARS-CoV-2 Main Protease Cayona R, Creencia E. Front Mol Biosci. 2022 Feb 4;8:801401.
• In Silico Analysis of Metabolites from Peruvian Native Plants as Potential Therapeutics against Alzheimer’s Disease Goyzueta-Mamani LD, Barazorda-Ccahuana HL, Chávez-Fumagalli MA, F Alvarez KL, Aguilar-Pineda JA, Vera-Lopez KJ, Lino Cardenas CL. Molecules. 2022 Jan 28;27(3):918.
• A Comprehensive In Silico Exploration of Pharmacological Properties, Bioactivities, Molecular Docking, and Anticancer Potential of Vieloplain F from Xylopia vielana Targeting B-Raf Kinase Hassan SSU, Abbas SQ, Ali F, Ishaq M, Bano I, Hassan M, Jin HZ, Bungau SG. Molecules. 2022 Jan 28;27(3):917.
• Inhibition of α-Glucosidase, Acetylcholinesterase, and Nitric Oxide Production by Phytochemicals Isolated from Millettia speciosa-In Vitro and Molecular Docking Studies Tuan NN, Thi HN, My CLT, Hai TX, Trung HT, Kim ANT, Tan TN, Van TL, Nguyen CQ, Tran Q, Kuo PC, Dang QL, Thang TD. Plants (Basel). 2022 Jan 30;11(3):388.
• Synthesis, Molecular Docking Analysis and in Vitro Biological Evaluation of Some New Heterocyclic Scaffolds-Based Indole Moiety as Possible Antimicrobial Agents Hassan EA, Shehadi IA, Elmaghraby AM, Mostafa HM, Zayed SE, Abdelmonsef AH. Front Mol Biosci. 2022 Jan 17;8:775013.
• Active site-specific quantum tunneling of hACE2 receptor to assess its complexing poses with selective bioactive compounds in co-suppressing SARS-CoV-2 influx and subsequent cardiac injury Nipun TS, Ema TI, Mia MAR, Hossen MS, Arshe FA, Ahmed SZ, Masud A, Taheya FF, Khan AA, Haque F, Azad SA, Al Hasibuzzaman M, Tanbir M, Anis S, Akter S, Mily SJ, Dey D. J Adv Vet Anim Res. 2021 Sep 29;8(4):540-556.
• Identification of potential edible mushroom as SARS-CoV-2 main protease inhibitor using rational drug designing approach Sen D, Debnath B, Debnath P, Debnath S, Zaki MEA, Masand VH. Sci Rep. 2022 Jan 27;12(1):1503.
• A potential implication of UDP-glucuronosyltransferase 2B10 in the detoxification of drugs used in pediatric hematopoietic stem cell transplantation setting: an in silico investigation Robin S, Hassine KB, Muthukumaran J, Jurkovic Mlakar S, Krajinovic M, Nava T, Uppugunduri CRS, Ansari M. BMC Mol Cell Biol. 2022 Jan 27;23(1):6.
• Novel Disulfiram Derivatives as ALDH1a1-Selective Inhibitors Omran Z. Molecules. 2022 Jan 12;27(2):480.
• Phloroglucinol as a Potential Candidate against Trypanosoma congolense Infection: Insights from In Vivo, In Vitro, Molecular Docking and Molecular Dynamic Simulation Analyses Abdulrashid NI, Aminu S, Adamu RM, Tajuddeen N, Isah MB, Jatau ID, Aliyu AB, Simelane MBC, Onyike E, Ibrahim MA. Molecules. 2022 Jan 12;27(2):469.
• In Silico-Based Discovery of Natural Anthraquinones with Potential against Multidrug-Resistant E. coli Alhadrami HA, Abdulaal WH, Hassan HM, Alhakamy NA, Sayed AM. Pharmaceuticals (Basel). 2022 Jan 11;15(1):86.
• Biogenic Ferrihydrite Nanoparticles Produced by Klebsiella oxytoca: Characterization, Physicochemical Properties and Bovine Serum Albumin Interactions Cazacu N, Chilom CG, Iftimie S, Bălășoiu M, Ladygina VP, Stolyar SV, Orelovich OL, Kovalev YS, Rogachev AV. Nanomaterials (Basel). 2022 Jan 13;12(2):249.
• Molecular Detection of Colistin Resistance mcr- 1 Gene in Multidrug-Resistant Escherichia coli Isolated from Chicken Uddin MB, Alam MN, Hasan M, Hossain SMB, Debnath M, Begum R, Samad MA, Hoque SF, Chowdhury MSR, Rahman MM, Hossain MM, Hassan MM, Lundkvist Å, Järhult JD, El Zowalaty ME, Ahmed SSU. Antibiotics (Basel). 2022 Jan 13;11(1):97.
• Identification of medicinal compounds as potential inhibitors for mutated isocitrate dehydrogenases against chondrosarcoma Shah FH, Kim SJ. Saudi J Biol Sci. 2022 Jan;29(1):161-167.
• Rescuing the Host Immune System by Targeting the Immune Evasion Complex ORF8-IRF3 in SARS-CoV-2 Infection with Natural Products Using Molecular Modeling Approaches Albutti A. Int J Environ Res Public Health. 2021 Dec 23;19(1):112.
• In Vitro and In Silico Kinetic Studies of Patented 1,7-diEthyl and 1,7-diMethyl Aminoalkanol Derivatives as New Inhibitors of Acetylcholinesterase Grodner B, Napiórkowska M, Pisklak DM. Int J Mol Sci. 2021 Dec 27;23(1):270.
• A Comparison between Enrichment Optimization Algorithm (EOA)-Based and Docking-Based Virtual Screening Spiegel J, Senderowitz H. Int J Mol Sci. 2021 Dec 21;23(1):43.
• In silico Repurposing of Drugs for pan-HDAC and pan-SIRT Inhibitors: Consensus Structure-based Virtual Screening and Pharmacophore Modeling Investigations Sarı S, Avci A, Koçak Aslan E. Turk J Pharm Sci. 2021 Dec 31;18(6):730-737.
• Virtual screening and in vitro validation of natural compound inhibitors against SARS-CoV-2 spike protein Power H, Wu J, Turville S, Aggarwal A, Valtchev P, Schindeler A, Dehghani F. Bioorg Chem. 2021 Dec 21;119:105574.
• 2-Arylquinolines as novel anticancer agents with dual EGFR/FAK kinase inhibitory activity: synthesis, biological evaluation, and molecular modelling insights Elbadawi MM, Eldehna WM, Abd El-Hafeez AA, Somaa WR, Albohy A, Al-Rashood ST, Agama KK, Elkaeed EB, Ghosh P, Pommier Y, Abe M. J Enzyme Inhib Med Chem. 2022 Dec;37(1):349-372.
• Computational and In Vitro Experimental Investigations Reveal Anti-Viral Activity of Licorice and Glycyrrhizin against Severe Acute Respiratory Syndrome Coronavirus 2 Tolah AM, Altayeb LM, Alandijany TA, Dwivedi VD, El-Kafrawy SA, Azhar EI. Pharmaceuticals (Basel). 2021 Nov 24;14(12):1216.
• Determination of Novel Anti-Cancer Agents by Targeting OGG1 Enzyme Using Integrated Bioinformatics Methods Muhseen ZT, Ali MH, Jaber NR, Mashrea DS, Alfalki AM, Li G. J Environ Res Public Health. 2021 Dec 16;18(24):13290.
• Dissecting the Transcriptomes of Multiple Metronidazole-Resistant and Sensitive Trichomonas vaginalis Strains Identified Distinct Genes and Pathways Associated with Drug Resistance and Cell Death Huang PJ, Huang CY, Li YX, Liu YC, Chu LJ, Yeh YM, Cheng WH, Chen RM, Lee CC, Chen LC, Lin HC, Chiu SF, Lin WN, Lyu PC, Tang P, Huang KY. Biomedicines. 2021 Dec 2;9(12):1817.
• Exploring the Binding Pattern of Geraniol with Acetylcholinesterase through In Silico Docking, Molecular Dynamics Simulation, and In Vitro Enzyme Inhibition Kinetics Studies Iqbal D, Khan MS, Waiz M, Rehman MT, Alaidarous M, Jamal A, Alothaim AS, AlAjmi MF, Alshehri BM, Banawas S, Alsaweed M, Madkhali Y, Algarni A, Alsagaby SA, Alturaiki W. Cells. 2021 Dec 14;10(12):3533.
• In Silico Characterization and Virtual Screening of GntR/HutC Family Transcriptional Regulator MoyR: A Potential Monooxygenase Regulator in Mycobacterium tuberculosis Abeywickrama TD, Perera IC. Biology (Basel). 2021 Nov 27;10(12):1241.
• Identification of potent inhibitors of ATP synthase subunit c (AtpE) from Mycobacterium tuberculosis using in silico approach Isa MA, Abubakar MB, Mohammed MM, Ibrahim MM, Gubio FA. Heliyon. 2021 Nov 29;7(12):e08482.
• Structure-Based Virtual Screening of Benzaldehyde Thiosemicarbazone Derivatives against DNA Gyrase B of Mycobacterium tuberculosis Kistan A, Anna Benedict B, Vasanthan S, PremKumar A, Kullappan M, Ambrose JM, Veeraraghavan VP, Rengasamy G, Surapaneni KM. Evid Based Complement Alternat Med. 2021 Dec 13;2021:6140378.
• Investigation of phytoconstituents of Enicostemma littorale as potential glucokinase activators through molecular docking for the treatment of type 2 diabetes mellitus Khan A, Unnisa A, Sohel M, Date M, Panpaliya N, Saboo SG, Siddiqui F, Khan S. In Silico Pharmacol. 2021 Dec 2;10(1):1.
• Molecular modelling and de novo fragment-based design of potential inhibitors of beta-tubulin gene of Necator americanus from natural products Agyapong O, Asiedu SO, Kwofie SK, Miller WA 3rd, Parry CS, Sowah RA, Wilson MD. Inform Med Unlocked. 2021;26:100734.
• Synthesis, Identification, Computer-Aided Docking Studies, and ADMET Prediction of Novel Benzimidazo-1,2,3-triazole Based Molecules as Potential Antimicrobial Agents Rashdan HRM, Abdelmonsef AH, Abou-Krisha MM, Yousef TA. Molecules. 2021 Nov 25;26(23):7119.
• Adamantane-Substituted Purines and Their β-Cyclodextrin Complexes: Synthesis and Biological Activity Rouchal M, Rudolfová J, Kryštof V, Vojáčková V, Čmelík R, Vícha R. Int J Mol Sci. 2021 Nov 24;22(23):12675.
• Pharmacological targeting of Sam68 functions in colorectal cancer stem cells Masibag AN, Bergin CJ, Haebe JR, Zouggar A, Shah MS, Sandouka T, Mendes da Silva A, Desrochers FM, Fournier-Morin A, Benoit YD. iScience. 2021 Nov 14;24(12):103442.
• Potential inhibitors of SARS-CoV-2 (COVID 19) proteases PL pro and M pro/ 3CL pro: molecular docking and simulation studies of three pertinent medicinal plant natural components Verma D, Mitra D, Paul M, Chaudhary P, Kamboj A, Thatoi H, Janmeda P, Jain D, Panneerselvam P, Shrivastav R, Pant K, Das Mohapatra PK. Curr Res Pharmacol Drug Discov. 2021;2:100038.
• A comprehensive in silico investigation into the nsSNPs of Drd2 gene predicts significant functional consequences in dopamine signaling and pharmacotherapy Lira SS, Ahammad I. Sci Rep. 2021 Dec 1;11(1):23212.
• Virtual Screening for Potential Phytobioactives as Therapeutic Leads to Inhibit NQO1 for Selective Anticancer Therapy Shreevatsa B, Dharmashekara C, Swamy VH, Gowda MV, Achar RR, Kameshwar VH, Thimmulappa RK, Syed A, Elgorban AM, Al-Rejaie SS, Ortega-Castro J, Frau J, Flores-Holguín N, Shivamallu C, Kollur SP, Glossman-Mitnik D. Molecules. 2021 Nov 14;26(22):6863.
• Target specificity of selective bioactive compounds in blocking α-dystroglycan receptor to suppress Lassa virus infection: an in silico approach Arefin A, Ismail Ema T, Islam T, Hossen S, Islam T, Al Azad S, Uddin Badal N, Islam A, Biswas P, Alam NU, Islam E, Anjum M, Masud A, Kamran S, Rahman A, Kumar Paul P. J Biomed Res. 2021 Nov 6;35(6):459-473.
• Natural Phytochemicals, Luteolin and Isoginkgetin, Inhibit 3C Protease and Infection of FMDV, In Silico and In Vitro Theerawatanasirikul S, Thangthamniyom N, Kuo CJ, Semkum P, Phecharat N, Chankeeree P, Lekcharoensuk P. Viruses. 2021 Oct 21;13(11):2118.
• Comprehensive Characterization of the Coding and Non-Coding Single Nucleotide Polymorphisms in the Tumor Protein p63 (TP63) Gene Using In Silico Tools Akter S, Hossain S, Ali MA, Hosen MI, Shekhar HU. Biomolecules. 2021 Nov 20;11(11):1733.
• Diterpenes/Diterpenoids and Their Derivatives as Potential Bioactive Leads against Dengue Virus: A Computational and Network Pharmacology Study Khan RA, Hossain R, Siyadatpanah A, Al-Khafaji K, Khalipha ABR, Dey D, Asha UH, Biswas P, Saikat ASM, Chenari HA, Wilairatana P, Islam MT. Molecules. 2021 Nov 11;26(22):6821.
• Molecular Insights into Binding Mode and Interactions of Structure-Based Virtually Screened Inhibitors for Pseudomonas aeruginosa Multiple Virulence Factor Regulator (MvfR) Almihyawi RAH, Al-Hasani HMH, Jassim TS, Muhseen ZT, Zhang S, Chen G. Molecules. 2021 Nov 11;26(22):6811.
• Molecular Docking Simulation Studies Identifies Potential Natural Product Derived-Antiwolbachial Compounds as Filaricides against Onchocerciasis Kwofie SK, Broni E, Yunus FU, Nsoh J, Adoboe D, Miller WA, Wilson MD. Biomedicines. 2021 Nov 13;9(11):1682.
• Bitter Gourd Honey Ameliorates Hepatic and Renal Diabetic Complications on Type 2 Diabetes Rat Models by Antioxidant, Anti-Inflammatory, and Anti-Apoptotic Mechanisms Arigela CS, Nelli G, Gan SH, Sirajudeen KNS, Krishnan K, Abdul Rahman N, Pasupuleti VR. Foods. 2021 Nov 20;10(11):2872.
• Abrogation of SARS-CoV-2 interaction with host (NRP1) neuropilin-1 receptor through high-affinity marine natural compounds to curtail the infectivity: A structural-dynamics data Humayun F, Khan A, Ahmad S, Yuchen W, Wei G, Nizam-Uddin N, Hussain Z, Khan W, Zaman N, Rizwan M, Waseem M, Wei DQ. Comput Biol Med. 2021 Jul 31:104714.
• Investigation of 1, 3, 4 Oxadiazole Derivative in PTZ-Induced Neurodegeneration: A Simulation and Molecular Approach Faheem M, Althobaiti YS, Khan AW, Ullah A, Ali SH, Ilyas U. J Inflamm Res. 2021 Nov 1;14:5659-5679.
• Pharmacoinformatics-based investigation of bioactive compounds of Rasam (South Indian recipe) against human cancer Kalimuthu AK, Panneerselvam T, Pavadai P, Pandian SRK, Sundar K, Murugesan S, Ammunje DN, Kumar S, Arunachalam S, Kunjiappan S. Sci Rep. 2021 Nov 2;11(1):21488.
• Kinetic Studies of Newly Patented Aminoalkanol Derivatives with Potential Anticancer Activity as Competitive Inhibitors of Prostate Acid Phosphatase Grodner B, Napiórkowska M, Pisklak DM. Int J Mol Sci. 2021 Oct 29;22(21):11761.
• Computational Evaluation of Abrogation of HBx-Bcl-xL Complex with High-Affinity Carbon Nanotubes (Fullerene) to Halt the Hepatitis B Virus Replication Khan A, Ahsan O, Wei DQ, Ansari JK, Najmi MH, Muhammad K, Waheed Y. Molecules. 2021 Oct 25;26(21):6433.
• Bio-Mechanism of Catechin as Pheromone Signal Inhibitor: Prediction of Antibacterial Agent Action Mode by In Vitro and In Silico Study Kurnia D, Ramadhanty ZF, Ardani AM, Zainuddin A, Dharsono HDA, Satari MH. Molecules. 2021 Oct 22;26(21):6381.
• A Comprehensive Computational Screening of Phytochemicals Derived from Saudi Medicinal Plants against Human CC Chemokine Receptor 7 to Identify Potential Anti-Cancer Therapeutics Alrumaihi F. Molecules. 2021 Oct 21;26(21):6354.
• In Silico Prediction of the Phosphorylation of NS3 as an Essential Mechanism for Dengue Virus Replication and the Antiviral Activity of Quercetin Alomair L, Almsned F, Ullah A, Jafri MS. Biology (Basel). 2021 Oct 19;10(10):1067.
• Computational screening of natural compounds from Salvia plebeia R. Br. for inhibition of SARS-CoV-2 main protease Zackria AA, Pattabiraman R, Murthy TPK, Kumar SB, Mathew BB, Biju VG. Vegetos 2021 Oct 19:1-15.
• Predicting novel drug candidates against Covid-19 using generative deep neural networks Amilpur S, Bhukya R. J Mol Graph Model. 2021 Oct 13;110:108045.
• Norfloxacin Loaded Lipid Polymer Hybrid Nanoparticles for Oral Administration: Fabrication, Characterization, In Silico Modelling and Toxicity Evaluation Khan MA, Khan S, Kazi M, Alshehri SM, Shahid M, Khan SU, Hussain Z, Sohail M, Shafique M, Hamid HA, Kamran M, Elhissi A, Wasim M, Thu HE. Pharmaceutics. 2021 Oct 6;13(10):1632.
• New Pyridone-Based Derivatives as Cannabinoid Receptor Type 2 Agonists Faúndez-Parraguez M, Alarcón-Miranda C, Cho YH, Pessoa-Mahana H, Gallardo-Garrido C, Chung H, Faúndez M, Pessoa-Mahana D. Int J Mol Sci. 2021 Oct 18;22(20):11212.
• Computational guided identification of potential leads from Acacia pennata (L.) Willd. as inhibitors for cellular entry and viral replication of SARS-CoV-2 Zothantluanga JH, Gogoi N, Shakya A, Chetia D, Lalthanzara H. Futur J Pharm Sci. 2021;7(1):201.
• A survey on computational methods in discovering protein inhibitors of SARS-CoV-2 Liu Q, Wan J, Wang G. Brief Bioinform. 2021 Oct 8;bbab416.
• GC-MS Analysis, Molecular Docking and Pharmacokinetic Properties of Phytocompounds from Solanum torvum Unripe Fruits and Its Effect on Breast Cancer Target Protein Saravanan R, Raja K, Shanthi D. Appl Biochem Biotechnol. 2021 Oct 13. doi: 10.1007/s12010-021-03698-3.
• Spike protein recognizer receptor ACE2 targeted identification of potential natural antiviral drug candidates against SARS-CoV-2 Pokhrel S, Bouback TA, Samad A, Nur SM, Alam R, Abdullah-Al-Mamun M, Nain Z, Imon RR, Talukder MEK, Tareq MMI, Hossen MS, Karpiński TM, Ahammad F, Qadri I, Rahman MS. Int J Biol Macromol. 2021 Sep 27;S0141-8130(21)02075-4.
• Characterization of Phytochemicals in Ulva intestinalis L. and Their Action Against SARS-CoV-2 Spike Glycoprotein Receptor-Binding Domain Kulkarni SA, Krishnan SBB, Chandrasekhar B, Banerjee K, Sohn H, Madhavan T. Front Chem. 2021 Sep 27;9:735768.
• Elucidating the Effects of Curcumin against Influenza Using In Silico and In Vitro Approaches Kim M, Choi H, Kim S, Kang LW, Kim YB. Pharmaceuticals (Basel). 2021 Aug 30;14(9):880.
• Design, Synthesis, and Biochemical Evaluation of New Triazole Derivatives as Aurora-A Kinase Inhibitors Abdullah O. Molecules. 2021 Sep 18;26(18):5678.
• Syzygium aromaticum Extracts as a Potential Antibacterial Inhibitors against Clinical Isolates of Acinetobacter baumannii: An In-Silico-Supported In-Vitro Study Mahmoud A, Afifi MM, El Shenawy F, Salem W, Elesawy BH. Antibiotics (Basel). 2021 Sep 1;10(9):1062.
• Analysis of SYK Gene as a Prognostic Biomarker and Suggested Potential Bioactive Phytochemicals as an Alternative Therapeutic Option for Colorectal Cancer: An In-Silico Pharmaco-Informatics Investigation Biswas P, Dey D, Rahman A, Islam MA, Susmi TF, Kaium MA, Hasan MN, Rahman MDH, Mahmud S, Saleh MA, Paul P, Rahman MR, Al Saber M, Song H, Rahman MA, Kim B. J Pers Med. 2021 Sep 6;11(9):888.
• Potential natural products that target the SARS-CoV-2 spike protein identified by structure-based virtual screening, isothermal titration calorimetry and lentivirus particles pseudotyped (Vpp) infection assay Chen GY, Pan YC, Wu TY, Yao TY, Wang WJ, Shen WJ, Ahmed A, Chan ST, Tang CH, Huang WC, Hung MC, Yang JC, Wu YC. J Tradit Complement Med. 2021 Sep 16. doi: 10.1016/j.jtcme.2021.09.002.
• Drug repositioning against COVID-19: a first line treatment Bibi N, Farid A, Gul S, Ali J, Amin F, Kalthiya U, Hupp T. J Biomol Struct Dyn. 2021 Sep 14;1-15.
• New Amino Acid Schiff Bases as Anticancer Agents via Potential Mitochondrial Complex I-Associated Hexokinase Inhibition and Targeting AMP-Protein Kinases/mTOR Signaling Pathway Noser AA, Abdelmonsef AH, El-Naggar M, Salem MM. Molecules. 2021 Sep 2;26(17):5332.
• Camptothecin shows better promise than Curcumin in the inhibition of the Human Telomerase: A computational study Rowaiye AB, Mendes YJT, Olofinsae SA, Oche JB, Oladipo OH, Okpalefe OA, Ogidigo JO. Heliyon. 2021 Aug 10;7(8):e07742.
• Antipyretic activity of Caesalpinia digyna (Rottl.) leaves extract along with phytoconstituent’s binding affinity to COX-1, COX-2, and mPGES-1 receptors: In vivo and in silico approaches Emon NU, Alam S, Rudra S, Haidar IKA, Farhad M, Rana MEH, Ganguly A. Saudi J Biol Sci. 2021 Sep;28(9):5302-5309.
• Interaction of SARS-CoV-2 spike protein with angiotensin converting enzyme inhibitors and selected compounds from the chemical entities of biological interest Aminu S, Ibrahim MA, Sallau AB. Beni Suef Univ J Basic Appl Sci. 2021;10(1):48. doi: 10.1186/s43088-021-00138-3.
• Cyclodextrin Complex Formation with Water-Soluble Drugs: Conclusions from Isothermal Titration Calorimetry and Molecular Modeling Shalaby KS, Ismail MI, Lamprecht A. AAPS PharmSciTech. 2021 Aug 31;22(7):232.
• Targeting Lipocalin-2 in Inflammatory Breast Cancer Cells with Small Interference RNA and Small Molecule Inhibitors Santiago-Sánchez GS, Noriega-Rivera R, Hernández-O’Farrill E, Valiyeva F, Quiñones-Diaz B, Villodre ES, Debeb BG, Rosado-Albacarys A, Vivas-Mejía PE. Int J Mol Sci. 2021 Aug 10;22(16):8581.
• Pharmacophore-Based Virtual Screening, Quantum Mechanics Calculations, and Molecular Dynamics Simulation Approaches Identified Potential Natural Antiviral Drug Candidates against MERS-CoV S1-NTD Bouback TA, Pokhrel S, Albeshri A, Aljohani AM, Samad A, Alam R, Hossen MS, Al-Ghamdi K, Talukder MEK, Ahammad F, Qadri I, Simal-Gandara J. Molecules. 2021 Aug 17;26(16):4961.
• Structure-Based Design of First-Generation Small Molecule Inhibitors Targeting the Catalytic Pockets of AID, APOBEC3A, and APOBEC3B King JJ, Borzooee F, Im J, Asgharpour M, Ghorbani A, Diamond CP, Fifield H, Berghuis L, Larijani M. ACS Pharmacol Transl Sci. 2021 Jul 19;4(4):1390-1407.
• Comprehensive in silico Characterization of Universal Stress Proteins in Rice ( Oryza sativa L.) With Insight Into Their Stress-Specific Transcriptional Modulation Arabia S, Sami AA, Akhter S, Sarker RH, Islam T. Front Plant Sci. 2021 Jul 28;12:712607.
• Molecular modeling of cornulin (CRNN) for docking with phytocompounds from Justicia adhatoda L Selvaraj J, Jh SF, Sivabalan V, Rekha UV, Ponnulakshmi R, Vishnupriya V, Kullappan M, Sreekandan RN, Mohan SK, Vijayalakshmi P. Bioinformation. 2021 Jan 31;17(1):200-205.
• Molecular docking analysis of SARS-CoV-2 linked RNA dependent RNA polymerase (RdRp) with compounds from Plectranthus amboinicus Selvaraj J, Rekha UV, Jh SF, Sivabalan V, Ponnulakshmi R, Vishnupriya V, Kullappan M, Sreekandan RN, Mohan SK Bioinformation. 2021 Jan 31;17(1):167-170.
• In silico investigation to identify potential small molecule inhibitors of the RNA-dependent RNA polymerase (RdRp) nidovirus RdRp-associated nucleotidyltransferase domain Pitsillou E, Liang J, Yu Meng Huang H, Hung A, Karagiannis TC. Chem Phys Lett. 2021 Sep 16;779:138889.
• Repurposing FDA-approved drugs against multiple proteins of SARS-CoV-2: An in silico study Akinlalu AO, Chamundi A, Yakumbur DT, Afolayan FID, Duru IA, Arowosegbe MA, Enejoh OA. Sci Afr. 2021 Sep;13:e00845.
• DFT and MD Simulation Investigation of Favipiravir as an Emerging Antiviral Option against Viral Protease (3CL pro) of SARS-CoV-2 Yadav P, Rana M, Chowdhury P. J Mol Struct. 2021 Aug 6;131253.doi: 10.1016/j.molstruc.2021.131253.
• Targeting COVID-19 (SARS-CoV-2) main protease through active phytocompounds of ayurvedic medicinal plants – Emblica officinalis (Amla), Phyllanthus niruri Linn. (Bhumi Amla) and Tinospora cordifolia (Giloy) – A molecular docking and simulation study Murugesan S, Kottekad S, Crasta I, Sreevathsan S, Usharani D, Perumal MK, Mudliar SN Comput Biol Med. 2021 Jul 24;136:104683.
• Comparison of potential inhibitors and targeting fat mass and obesity-associated protein causing diabesity through docking and molecular dynamics strategies Kumar SU, Rajan B, Kumar DT, Cathryn RH, Das S 5th, Zayed H, Emmanuel Jebaraj Walter C, Ramanathan G, Priya Doss C G. J Cell Biochem. 2021 Jul 20. doi: 10.1002/jcb.30109.
• Bioinformatics Study of Sea Cucumber Peptides as Antibreast Cancer Through Inhibiting the Activity of Overexpressed Protein (EGFR, PI3K, AKT1, and CDK4) Wargasetia TL, Ratnawati H, Widodo N, Widyananda MH. Cancer Inform. 2021 Jul 13;20:11769351211031864.
• Exploring Phytochemicals of Traditional Medicinal Plants Exhibiting Inhibitory Activity Against Main Protease, Spike Glycoprotein, RNA-dependent RNA Polymerase and Non-Structural Proteins of SARS-CoV-2 Through Virtual Screening Nallusamy S, Mannu J, Ravikumar C, Angamuthu K, Nathan B, Nachimuthu K, Ramasamy G, Muthurajan R, Subbarayalu M, Neelakandan K. Front Pharmacol. 2021 Jul 8;12:667704.
• Evidence of Omics, Immune Infiltration, and Pharmacogenomic for SENP1 in the Pan-Cancer Cohort Taghvaei S, Sabouni F, Minuchehr Z. Front Pharmacol. 2021 Jul 1;12:700454.
• Structure-Based Virtual Screening Reveals Ibrutinib and Zanubrutinib as Potential Repurposed Drugs against COVID-19 Kaliamurthi S, Selvaraj G, Selvaraj C, Singh SK, Wei DQ, Peslherbe GH. Int J Mol Sci. 2021 Jun 30;22(13):7071.
• Interactions of Chemically Synthesized Ferrihydrite Nanoparticles with Human Serum Transferrin: Insights from Fluorescence Spectroscopic Studies Chilom CG, Sandu N, Iftimie S, Bălăşoiu M, Rogachev A, Orelovich O, Stolyar S. Int J Mol Sci. 2021 Jun 29;22(13):7034.
• Repurposing of approved drugs with potential to interact with SARS-CoV-2 receptor Ahsan T, Sajib AA. Biochem Biophys Rep. 2021 Jul;26:100982.
• Anticholinesterase Activity of Eight Medicinal Plant Species: In Vitro and In Silico Studies in the Search for Therapeutic Agents against Alzheimer’s Disease Uddin MJ, Russo D, Rahman MM, Uddin SB, Halim MA, Zidorn C, Milella L. Evid Based Complement Alternat Med. 2021 Jun 25;2021:9995614.
• Antiviral Activity of Metabolites from Peruvian Plants against SARS-CoV-2: An In Silico Approach Goyzueta-Mamani LD, Barazorda-Ccahuana HL, Mena-Ulecia K, Chávez-Fumagalli MA. Molecules. 2021 Jun 25;26(13):3882.
• Dual inhibition of COVID-19 spike glycoprotein and main protease 3CLpro by Withanone from Withania somnifera Shivalingappa Patil V, Hupparage VB, Malgi AP, Deshpande SĤ, Patil SA, Mallapur SP. Chin Herb Med. 2021 Jun 24. doi: 10.1016/j.chmed.2021.06.002.
• Molecular screening of glycyrrhizin-based inhibitors against ACE2 host receptor of SARS-CoV-2 Ahmad S, Waheed Y, Abro A, Abbasi SW, Ismail S. J Mol Model. 2021 Jun 24;27(7):206.
• Diaryl azo derivatives as anti-diabetic and antimicrobial agents: synthesis, in vitro, kinetic and docking studiesTahir T, Shahzad MI, Tabassum R, Rafiq M, Ashfaq M, Hassan M, Kotwica-Mojzych K, Mojzych M. J Enzyme Inhib Med Chem. 2021 Dec;36(1):1509-1520.
• Network Pharmacology-Based Prediction of Bioactive Compounds and Potential Targets of Wenjing Decoction for Treatment of Endometriosis Liu YN, Hu XJ, Liu B, Shang YJ, Xu WT, Zhou HF. Evid Based Complement Alternat Med. 2021 Jun 24;2021:4521843.
• Multifunctional inhibitors of SARS-CoV-2 by MM/PBSA, essential dynamics, and molecular dynamic investigations Kumar KA, Sharma M, Dalal V, Singh V, Tomar S, Kumar P. J Mol Graph Model. 2021 Jun 17;107:107969.
• Ergosta-7, 9 (11), 22-trien-3β-ol Interferes with LPS Docking to LBP, CD14, and TLR4/MD-2 Co-Receptors to Attenuate the NF-κB Inflammatory Pathway In Vitro and Drosophila Hsieh WT, Hsu MH, Lin WJ, Xiao YC, Lyu PC, Liu YC, Lin WY, Kuo YH, Chung JG. Int J Mol Sci. 2021 Jun 17;22(12):6511.
• Ayurveda botanicals in COVID-19 management: An in silico multi-target approach Borse S, Joshi M, Saggam A, Bhat V, Walia S, Marathe A, Sagar S, Chavan-Gautam P, Girme A, Hingorani L, Tillu G. PLoS One. 2021 Jun 11;16(6):e0248479.
• Eco-Friendly Synthesis, Biological Evaluation, and In Silico Molecular Docking Approach of Some New Quinoline Derivatives as Potential Antioxidant and Antibacterial Agents El-Saghier AM, El-Naggar M, Hussein AHM, El-Adasy AA, Olish M, Abdelmonsef AH. Front Chem. 2021 Jun 10;9:679967.
• Identification of Nafamostat and VR23 as COVID-19 drug candidates by targeting 3CL pro and PL pro. Bhowmik D, Sharma RD, Prakash A, Kumar D. J Mol Struct. 2021 Jun 5;1233:130094.
• Suppression of TRPV1/TRPM8/P2Y Nociceptors by Withametelin via Downregulating MAPK Signaling in Mouse Model of Vincristine-Induced Neuropathic Pain Khan A, Shal B, Khan AU, Ullah R, Baig MW, Ul Haq I, Seo EK, Khan S. Int J Mol Sci. 2021 Jun 4;22(11):6084.
• A Novel Plasmid DNA-Based Foot and Mouth Disease Virus Minigenome for Intracytoplasmic mRNA Production Semkum P, Kaewborisuth C, Thangthamniyom N, Theerawatanasirikul S, Lekcharoensuk C, Hansoongnern P, Ramasoota P, Lekcharoensuk P. Viruses. 2021 Jun 1;13(6):1047.
• Identification of FDA approved drugs against SARS-CoV-2 RNA dependent RNA polymerase (RdRp) and 3-chymotrypsin-like protease (3CLpro), drug repurposing approach Molavi Z, Razi S, Mirmotalebisohi SA, Adibi A, Sameni M, Karami F, Niazi V, Niknam Z, Aliashrafi M, Taheri M, Ghafouri-Fard S, Jeibouei S, Mahdian S, Zali H, Ranjbar MM, Yazdani M. Biomed Pharmacother. 2021 Jun;138:111544.
• Potential anti-alopecia constituents from Theobroma cacao: An in silico study Kurnia D, Kelutur FJ, Mustarichie R. J Adv Pharm Technol Res. Apr-Jun 2021;12(2):169-174.
• PU.1 Mimic Synthetic Peptides Selectively Bind with GATA-1 and Allow c-Jun PU.1 Binding to Enhance Myelopoiesis Raghav PK, Gangenahalli G. Int J Nanomedicine. 2021 Jun 4;16:3833-3859.
• Chemical constituents from coconut waste and their in silico evaluation as potential antiviral agents against SARS-CoV-2 Elsbaey M, Ibrahim MAA, Bar FA, Elgazar AA. S Afr J Bot. 2021 Sep;141:278-289.
• The application of in silico experimental model in the assessment of ciprofloxacin and levofloxacin interaction with main SARS-CoV-2 targets: S-, E- and TMPRSS2 proteins, RNA-dependent RNA polymerase and papain-like protease (PLpro)-preliminary molecular docking analysis Marciniec K, Beberok A, Boryczka S, Wrześniok D. Pharmacol Rep. 2021 May 30;1-16.
• In Silico Drug Screening Analysis against the Overexpression of PGAM1 Gene in Different Cancer Treatments Fareed MM, El-Esawi MA, El-Ballat EM, Batiha GE, Rauf A, El-Demerdash FM, Alhumaydhi FA, Alsagaby SA. Biomed Res Int. 2021 May 31;2021:5515692.
• Active Learning and the Potential of Neural Networks Accelerate Molecular Screening for the Design of a New Molecule Effective against SARS-CoV-2 Yassine R, Makrem M, Farhat F. Biomed Res Int. 2021 May 25;2021:6696012.
• Lipophilicity, Pharmacokinetic Properties, and Molecular Docking Study on SARS-CoV-2 Target for Betulin Triazole Derivatives with Attached 1,4-Quinone Kadela-Tomanek M, Jastrzębska M, Marciniec K, Chrobak E, Bębenek E, Boryczka S. Pharmaceutics. 2021 May 23;13(6):781.
• Insights Into Mutations Induced Conformational Changes and Rearrangement of Fe 2+ Ion in pncA Gene of Mycobacterium tuberculosis to Decipher the Mechanism of Resistance to Pyrazinamide Nangraj AS, Khan A, Umbreen S, Sahar S, Arshad M, Younas S, Ahmad S, Ali S, Ali SS, Ali L, Wei DQ. Front Mol Biosci. 2021 May 20;8:633365.
• Rational design of potent anti-COVID-19 main protease drugs: An extensive multi-spectrum in silico approach Ahmad S, Waheed Y, Ismail S, Najmi MH, Ansari JK. J Mol Liq. 2021 May 15;330:115636.
• Quantitative Proteomics Reveals that Hsp90 Inhibition Dynamically Regulates Global Protein Synthesis in Leishmania mexicana Kalesh K, Sundriyal S, Perera H, Cobb SL, Denny PW. mSystems. 2021 May 11;6(3):e00089-21.
• Structural Refolding and Thermal Stability of Myoglobin in the Presence of Mixture of Crowders: Importance of Various Interactions for Protein Stabilization in Crowded Conditions Parray ZA, Ahmad F, Hassan MI, Ahmed A, Almajhdi FN, Malik A, Hussain T, Islam A. Molecules. 2021 May 10;26(9):2807.
• Mimosine functionalized gold nanoparticles (Mimo-AuNPs) suppress β-amyloid aggregation and neuronal toxicity Anand BG, Wu Q, Karthivashan G, Shejale KP, Amidian S, Wille H, Kar S. Bioact Mater. 2021 May 10;6(12):4491-4505.
• Analysis of natural compounds against the activity of SARS-CoV-2 NSP15 protein towards an effective treatment against COVID-19: a theoretical and computational biology approach Motwalli O, Alazmi M. J Mol Model. 2021 May 8;27(6):160.
• Investigation of Antifungal Properties of Synthetic Dimethyl-4-Bromo-1-(Substituted Benzoyl) Pyrrolo[1,2-a] Quinoline-2,3-Dicarboxylates Analogues: Molecular Docking Studies and Conceptual DFT-Based Chemical Reactivity Descriptors and Pharmacokinetics Evaluation Uppar V, Chandrashekharappa S, Shivamallu C, P S, Kollur SP, Ortega-Castro J, Frau J, Flores-Holguín N, Basarikatti AI, Chougala M, Mohan M M, Banuprakash G, Jayadev, Venugopala KN, Nandeshwarappa BP, Veerapur R, Al-Kheraif AA, Elgorban AM, Syed A, Mudnakudu-Nagaraju KK, Padmashali B, Glossman-Mitnik D. Molecules. 2021 May 6;26(9):2722.
• Structural and mechanistic insights into the bifunctional HISN2 enzyme catalyzing the second and third steps of histidine biosynthesis in plants Witek W, Sliwiak J, Ruszkowski M. Sci Rep. 2021 May 6;11(1):9647.
• In silico drug repurposing for filarial infection predicts nilotinib and paritaprevir as potential inhibitors of the Wolbachia 5′-aminolevulinic acid synthase Kwarteng A, Asiedu E, Sylverken A, Larbi A, Mubarik Y, Apprey C. Sci Rep. 2021 Apr 19;11(1):8455.
• Dual targeting of cytokine storm and viral replication in COVID-19 by plant-derived steroidal pregnanes: An in silico perspective Gyebi GA, Ogunyemi OM, Ibrahim IM, Afolabi SO, Adebayo JO. Comput Biol Med. 2021 Apr 18;134:104406.
• Brazilian essential oils as source for the discovery of new anti-COVID-19 drug: a review guided by in silico study Amparo TR, Seibert JB, Silveira BM, Costa FSF, Almeida TC, Braga SFP, da Silva GN, Dos Santos ODH, de Souza GHB. Phytochem Rev. 2021 Apr 13;1-20.
• Computational Screening of Potential Inhibitors of Desulfobacter postgatei for Pyrite Scale Prevention in Oil and Gas Wells Onawole AT, Hussein IA, Saad MA, Ahmed MEM, Nimir H. ACS Omega. 2021 Apr 13;6(16):10607-10617.
• Circadian clock modulating small molecules repurposing as inhibitors of SARS-CoV-2 M pro for pharmacological interventions in COVID-19 pandemic Sultan A, Ali R, Sultan T, Ali S, Khan NJ, Parganiha A. Chronobiol Int. 2021 Apr 6;1-15.
• Antiviral Essential Oil Components Against SARS-CoV-2 in Pre-procedural Mouth Rinses for Dental Settings During COVID-19: A Computational Study Yadalam PK, Varatharajan K, Rajapandian K, Chopra P, Arumuganainar D, Nagarathnam T, Sohn H, Madhavan T. Front Chem. 2021 Mar 29;9:642026.
• DFT and molecular dynamics studies of astaxanthin-metal ions (Cu 2+ and Zn 2+) complex to prevent glycated human serum albumin from possible unfolding Wibowo S, Widyarti S, Sabarudin A, Soeatmadji DW, Sumitro SB. Heliyon. 2021 Mar 24;7(3):e06548.
• Herb-target virtual screening and network pharmacology for prediction of molecular mechanism of Danggui Beimu Kushen Wan for prostate cancer Li H, Hung A, Yang AWH. Sci Rep. 2021 Mar 23;11(1):6656.
• In silico discovery and evaluation of phytochemicals binding mechanism against human catechol-O-methyltransferase as a putative bioenhancer of L-DOPA therapy in Parkinson disease Rath SN, Jena L, Bhuyan R, Mahanandia NC, Patri M. Genomics Inform. 2021 Mar;19(1):e7.
• SARS-CoV-2 main protease inhibition by compounds isolated from Luffa cylindrica using molecular docking Cao TQ, Kim JA, Woo MH, Min BS. Bioorg Med Chem Lett. 2021 Mar 19;127972.
• Docking and in silico toxicity assessment of Arthrospira compounds as potential antiviral agents against SARS-CoV-2 Petit L, Vernès L, Cadoret JP. J Appl Phycol. 2021 Mar 20;1-24.
• Interaction of polyethylene glycol with cytochrome c investigated via in vitro and in silico approaches Parray ZA, Ahmad F, Alajmi MF, Hussain A, Hassan MI, Islam A. Sci Rep. 2021 Mar 19;11(1):6475.
• Antileishmanial Evaluation of Bark Methanolic Extract of Acacia nilotica: In Vitro and In Silico Studies Ali R, Tabrez S, Rahman F, Alouffi AS, Alshehri BM, Alshammari FA, Alaidarous MA, Banawas S, Dukhyil AAB, Rub A ACS Omega. 2021 Mar 18;6(12):8548-8560.
• Synthesis, Molecular Docking Studies and In Silico ADMET Screening of New Heterocycles Linked Thiazole Conjugates as Potent Anti-Hepatic Cancer Agents Rashdan HRM, El-Naggar M, Abdelmonsef AH. Molecules. 2021 Mar 18;26(6):1705.
• Hesperidin Targets Leishmania donovani Sterol C-24 Reductase to Fight against Leishmaniasis Tabrez S, Rahman F, Ali R, Akand SK, Alaidarous MA, Banawas S, Dukhyil AAB, Rub A. ACS Omega. 2021 Mar 16;6(12):8112-8118.
• Withanone from Withania somnifera Attenuates SARS-CoV-2 RBD and Host ACE2 Interactions to Rescue Spike Protein Induced Pathologies in Humanized Zebrafish Model Balkrishna A, Pokhrel S, Singh H, Joshi M, Mulay VP, Haldar S, Varshney A Drug Des Devel Ther. 2021 Mar 11;15:1111-1133.
• Implementation of in silico methods to predict common epitopes for vaccine development against Chikungunya and Mayaro viruses Hoque H, Islam R, Ghosh S, Rahaman MM, Jewel NA, Miah MA. Heliyon. 2021 Mar 8;7(3):e06396.
• Evaluation of flavonoids as 2019-nCoV cell entry inhibitor through molecular docking and pharmacological analysis Bhowmik D, Nandi R, Prakash A, Kumar D. Heliyon. 2021 Mar;7(3):e06515.
• Structure-Based Virtual Screening Identifies Multiple Stable Binding Sites at the RecA Domains of SARS-CoV-2 Helicase Enzyme Ahmad S, Waheed Y, Ismail S, Bhatti S, Abbasi SW, Muhammad K. Molecules. 2021 Mar 7;26(5):1446.
• Structural analogues of existing anti-viral drugs inhibit SARS-CoV-2 RNA dependent RNA polymerase: A computational hierarchical investigation Hasan MK, Kamruzzaman M, Bin Manjur OH, Mahmud A, Hussain N, Alam Mondal MS, Hosen MI, Bello M, Rahman A. Heliyon. 2021 Mar;7(3):e06435.
• Luteolin-Fabricated ZnO Nanostructures Showed PLK-1 Mediated Anti-Breast Cancer Activity Kollur SP, Prasad SK, Pradeep S, Veerapur R, Patil SS, Amachawadi RG, S RP, Lamraoui G, Al-Kheraif AA, Elgorban AM, Syed A, Shivamallu C. Biomolecules. 2021 Mar 5;11(3):385.
• Insilico drug repurposing using FDA approved drugs against Membrane protein of SARS-CoV-2 Peele KA, Kumar V, Parate S, Srirama K, Lee KW, Venkateswarulu TC. J Pharm Sci. 2021 Mar 5;S0022-3549(21)00151-9.
• Imperatorin Interferes with LPS Binding to the TLR4 Co-Receptor and Activates the Nrf2 Antioxidative Pathway in RAW264.7 Murine Macrophage Cells Huang MH, Lin YH, Lyu PC, Liu YC, Chang YS, Chung JG, Lin WY, Hsieh WT Antioxidants (Basel). 2021 Feb 27;10(3):362.
• Immunoinformatics and Molecular Docking Studies Predicted Potential Multiepitope-Based Peptide Vaccine and Novel Compounds against Novel SARS-CoV-2 through Virtual Screening Waqas M, Haider A, Rehman A, Qasim M, Umar A, Sufyan M, Akram HN, Mir A, Razzaq R, Rasool D, Tahir RA, Sehgal SA. Biomed Res Int. 2021 Feb 26;2021:1596834.
• Identification of Potential HCV Inhibitors Based on the Interaction of Epigallocatechin-3-Gallate with Viral Envelope Proteins Shahid F, Noreen, Ali R, Badshah SL, Jamal SB, Ullah R, Bari A, Majid Mahmood H, Sohaib M, Akber Ansari S. Molecules. 2021 Feb 26;26(5):1257.
• Repurposing FDA-approved drugs to fight COVID-19 using in silico methods: Targeting SARS-CoV-2 RdRp enzyme and host cell receptors (ACE2, CD147) through virtual screening and molecular dynamic simulations Mahdian S, Zarrabi M, Panahi Y, Dabbagh S. Inform Med Unlocked. 2021 Feb 25;23:100541.
• Molecular Docking Analysis of Anti-Severe Acute Respiratory Syndrome-Coronavirus 2 Ligands against Spike Glycoprotein and the 3-Chymotrypsin-Like Protease Janabi AHD. J Med Signals Sens. 2021 Jan 30;11(1):31-36.
• 8-Mercaptoguanine-based inhibitors of Mycobacterium tuberculosis dihydroneopterin aldolase: synthesis, in vitro inhibition and docking studies Czeczot AM, Roth CD, Ducati RG, Pissinate K, Rambo RS, Timmers LFSM, Abbadi BL, Macchi FS, Pestana VZ, Basso LA, Machado P, Bizarro CV. J Enzyme Inhib Med Chem. 2021 Dec;36(1):847-855.
• Differential Interactome Proposes Subtype-Specific Biomarkers and Potential Therapeutics in Renal Cell Carcinomas Caliskan A, Gulfidan G, Sinha R, Arga KY. J Pers Med. 2021 Feb 23;11(2):158.
• Structure based pharmacophore modeling, virtual screening, molecular docking and ADMET approaches for identification of natural anti-cancer agents targeting XIAP protein Opo FADM, Rahman MM, Ahammad F, Ahmed I, Bhuiyan MA, Asiri AM. Sci Rep. 2021 Feb 18;11(1):4049.
• Establishing an Analogue Based In Silico Pipeline in the Pursuit of Novel Inhibitory Scaffolds against the SARS Coronavirus 2 Papain-Like Protease Hajbabaie R, Harper MT, Rahman T. Molecules. 2021 Feb 20;26(4):1134.
• Thiazole-Based Thiosemicarbazones: Synthesis, Cytotoxicity Evaluation and Molecular Docking Study Gomha SM, Abdelhady HA, Hassain DZH, Abdelmonsef AH, El-Naggar M, Elaasser MM, Mahmoud HK. Drug Des Devel Ther. 2021 Feb 17;15:659-677.
• In silico identification and validation of natural antiviral compounds as potential inhibitors of SARS-CoV-2 methyltransferase Chandra A, Chaudhary M, Qamar I, Singh N, Nain V. J Biomol Struct Dyn. 2021 Feb 15;1-11.
• Design, docking, and DFT investigations of 2,6-bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-oneSasitha T, John WJ. Heliyon. 2021 Feb 11;7(2):e06127.
• In silico docking studies of α-amylase inhibitors from the anti-diabetic plant Leucas ciliata Benth. and an endophyte, Streptomyces longisporoflavus Akshatha JV, SantoshKumar HS, Prakash HS, Nalini MS. 3 Biotech. 2021 Feb;11(2):51.
• Screening of potent drug inhibitors against SARS-CoV-2 RNA polymerase: an in silico approach Singh SK, Upadhyay AK, Reddy MS. 3 Biotech. 2021 Feb;11(2):93.
• Exploring existing drugs: proposing potential compounds in the treatment of COVID-19 Kabir ER, Mustafa N, Nausheen N, Sharif Siam MK, Syed EU. Heliyon. 2021 Feb;7(2):e06284.
• In silico docking studies of α-amylase inhibitors from the anti-diabetic plant Leucas ciliata Benth. and an endophyte, Streptomyces longisporoflavus Akshatha JV, SantoshKumar HS, Prakash HS, Nalini MS. 3 Biotech. 2021 Feb;11(2):51.
• Synthesis, in silico ADME, molecular docking and in vitro cytotoxicity evaluation of stilbene linked 1,2,3-triazoles Das A, Kumar S, Persoons L, Daelemans D, Schols D, Alici H, Tahtaci H, Karki SS. Heliyon. 2021 Jan 30;7(1):e05893.
• Elicited soybean extract attenuates proinflammatory cytokines expression by modulating TLR3/TLR4 activation in high-fat, high-fructose diet mice Atho’illah MF, Safitri YD, Nur’aini FD, Widyarti S, Tsuboi H, Rifa’i M. J Ayurveda Integr Med. 2021 Jan 30;S0975-9476(21)00004-8.
• In silico evaluation of flavonoids as effective antiviral agents on the spike glycoprotein of SARS-CoV-2 Jain AS, Sushma P, Dharmashekar C, Beelagi MS, Prasad SK, Shivamallu C, Prasad A, Syed A, Marraiki N, Prasad KS. Saudi J Biol Sci. 2021 Jan;28(1):1040-1051.
• In silico virtual screening-based study of nutraceuticals predicts the therapeutic potentials of folic acid and its derivatives against COVID-19 Kumar V, Kancharla S, Jena MK. Virusdisease. 2021 Jan 28;1-9.
• Virtual screening of phytochemical compounds as potential inhibitors against SARS-CoV-2 infection Kothandan R, Rajan CASG, Arjun J, Raj RRM, Syed S. Beni Suef Univ J Basic Appl Sci. 2021;10(1):9.doi: 10.1186/s43088-021-00095-x.

Jan;28(1):1040-1051.

• Computational Determination of Potential Multiprotein Targeting Natural Compounds for Rational Drug Design Against SARS-COV-2 Muhseen ZT, Hameed AR, Al-Hasani HMH, Ahmad S, Li G. Molecules. 2021 Jan 28;26(3):674.
• Molecular docking analysis of rutin reveals possible inhibition of SARS-CoV-2 vital proteins Rahman F, Tabrez S, Ali R, Alqahtani AS, Ahmed MZ, Rub A. J Tradit Complement Med. 2021 Jan 22. doi: 10.1016/j.jtcme.2021.01.006.
• In vitro cholinesterase inhibitory action of Cannabis sativa L. Cannabaceae and in silico study of its selected phytocompounds Karimi I, Yousofvand N, Hussein BA. In Silico Pharmacol. 2021 Jan 21;9(1):13.
• Response of Human Glioblastoma Cells to Vitamin B12 Deficiency: A Study Using the Non-Toxic Cobalamin Antagonist Rzepka Z, Rok J, Maszczyk M, Beberok A, Hermanowicz JM, Pawlak D, Gryko D, Wrześniok D. Biology (Basel) 2021 Jan 19;10(1):69.
• Multidrug Antimicrobial Resistance and Molecular Detection of mcr-1 Gene in Salmonella Species Isolated from Chicken Uddin MB, Hossain SMB, Hasan M, Alam MN, Debnath M, Begum R, Roy S, Harun-Al-Rashid A, Chowdhury MSR, Rahman MM, Hossain MM, Elahi F, Chowdhury MYE, Järhult JD, El Zowalaty ME, Ahmed SSU. Animals (Basel) 2021 Jan 15;11(1):206.
• Assessment of the Antileishmanial Potential of Cassia fistula Leaf Extract Tabrez S, Rahman F, Ali R, Alouffi AS, Alshehri BM, Alshammari FA, Alaidarous MA, Banawas S, Bin Dukhyil AA, Rub A. ACS Omega. 2021 Jan 11;6(3):2318-2327.
• Immuno-informatics approach for B-cell and T-cell epitope based peptide vaccine design against novel COVID-19 virus Singh J, Malik D, Raina A. Vaccine 2021 Jan 9;S0264-410X(21)00015-3.
• Synthesis, Anticancer Evaluation, Computer-Aided Docking Studies, and ADMET Prediction of 1,2,3-Triazolyl-Pyridine Hybrids as Human Aurora B Kinase Inhibitors Rashdan HRM, Shehadi IA, Abdelmonsef AH. ACS Omega. 2021 Jan 5;6(2):1445-1455.
• Identification of novel inhibitors of angiotensin-converting enzyme 2 (ACE-2) receptor from Urtica dioica to combat coronavirus disease 2019 (COVID-19) Upreti S, Prusty JS, Pandey SC, Kumar A, Samant M. Mol Divers. 2021 Jan 4;1-15.
• Cafestol Inhibits High-Glucose-Induced Cardiac Fibrosis in Cardiac Fibroblasts and Type 1-Like Diabetic Rats Liu JC, Chen PY, Hao WR, Liu YC, Lyu PC, Hong HJ. Evid Based Complement Alternat Med. 2020 Dec 31;2020:4503747.
• Screening for a Potential Therapeutic Agent from the Herbal Formula in the 4 th Edition of the Chinese National Guidelines for the Initial-Stage Management of COVID-19 via Molecular Docking Sun Y, Yang AWH, Hung A, Lenon GB. Evid Based Complement Alternat Med. 2020 Dec 24;2020:3219840.
• Enzyme Inhibitory Kinetics and Molecular Docking Studies of Halo-Substituted Mixed Ester/Amide-Based Derivatives as Jack Bean Urease Inhibitors Rashid M, Rafique H, Roshan S, Shamas S, Iqbal Z, Ashraf Z, Abbas Q, Hassan M, Qureshi ZUR, Asad MHHB. Biomed Res Int. 2020 Dec 24;2020:8867407.
• Exploring the Conformation and Thermal Stability of Human Serum Albumin Corona of Ferrihydrite Nanoparticles Chilom CG, Bălan A, Sandu N, Bălăşoiu M, Stolyar S, Orelovich O. Int J Mol Sci. 2020 Dec 20;21(24):9734.
• Baicalein, 7,8-Dihydroxyflavone and Myricetin as Potent Inhibitors of Human Ornithine Decarboxylase Liu YC, Liu YL, Hsieh JY, Wang CH, Lin CL, Liu GY, Hung HC Nutrients. 2020 Dec 17;12(12):3867.
• Multitarget in silico studies of Ocimum menthiifolium, family Lamiaceae against SARS-CoV-2 supported by molecular dynamics simulation Albohy A, Zahran EM, Abdelmohsen UR, Salem MA, Al-Warhi T, Al-Sanea MM, Abelyan N, Khalil HE, Desoukey SY, Fouad MA, Kamel MS J Biomol Struct Dyn. 2020 Dec 15;1-11.
• Computational evaluation of major components from plant essential oils as potent inhibitors of SARS-CoV-2 spike protein Kulkarni SA, Nagarajan SK, Ramesh V, Palaniyandi V, Selvam SP, Madhavan T. J Mol Struct. 2020 Dec 5;1221:128823.
• Drug designing against NSP15 of SARS-COV2 via high throughput computational screening and structural dynamics approach Batool A, Bibi N, Amin F, Kamal MA. Eur J Pharmacol. 2020 Dec 1;892:173779.
• Combination of QSAR, molecular docking, molecular dynamic simulation and MM-PBSA: analogues of lopinavir and favipiravir as potential drug candidates against COVID-19 Rafi MO, Bhattacharje G, Al-Khafaji K, Taskin-Tok T, Alfasane MA, Das AK, Parvez MAK, Rahman MS. J Biomol Struct Dyn. 2020 Nov 30;1-20.
• Identification of afzelin potential targets in inhibiting triple-negative breast cancer cell migration using reverse docking Rachmi E, Purnomo BB, Endharti AT, Fitri LE. Porto Biomed J. 2020 Nov 24;5(6):e095.
• Casuarictin: A new herbal drug molecule for Alzheimer’s disease as inhibitor of presenilin stabilization factor like protein Kumari R, Chaudhary A, Mani A. Heliyon.2020 Nov 21;6(11):e05546.
• Identification of Potential Key Agents for Targeting RNA-Dependent RNA Polymerase of SARS-CoV-2 by Integrated Analysis and Virtual Drug Screening Ao S, Han D, Sun L, Wu Y, Liu S, Huang Y. Front Genet. 2020 Nov 17;11:581668.
• In Silico Molecular Docking Analysis of Potential Anti-Alzheimer’s Compounds Present in Chloroform Extract of Carissa carandas Leaf Using Gas Chromatography MS/MS Kareti SR, Pharm SM. Curr Ther Res Clin Exp 2020 Nov 16;93:100615.
• Azafluorene derivatives as inhibitors of SARS CoV-2 RdRp: Synthesis, physicochemical, quantum chemical, modeling and molecular docking analysis Venkateshan M, Muthu M, Suresh J, Ranjith Kumar R. J Mol Struct. 2020 Nov 15;1220:128741.
• Azafluorene derivatives as inhibitors of SARS CoV-2 RdRp: Synthesis, physicochemical, quantum chemical, modeling and molecular docking analysis Venkateshan M, Muthu M, Suresh J, Ranjith Kumar R. J Mol Struct. 2020 Nov 15;1220:128741.
• A comprehensive review on promising anti-viral therapeutic candidates identified against main protease from SARS-CoV-2 through various computational methods Singh E, Khan RJ, Jha RK, Amera GM, Jain M, Singh RP, Muthukumaran J, Singh AK. J Genet Eng Biotechnol. 2020 Nov 3;18(1):69.
• In silico identification of strong binders of the SARS-CoV-2 receptor-binding domain Behloul N, Baha S, Guo Y, Yang Z, Shi R, Meng J. Eur J Pharmacol. 2020 Oct 29;173701.
• Interaction of small molecules with the SARS-CoV-2 main protease in silico and in vitro validation of potential lead compounds using an enzyme-linked immunosorbent assay Pitsillou E, Liang J, Karagiannis C, Ververis K, Darmawan KK, Ng K, Hung A, Karagiannis TC Comput Biol Chem. 2020 Oct 23;89:107408.
• Synthesis, In Silico and In Vitro Assessment of New Quinazolinones as Anticancer Agents via Potential AKT Inhibition Noser AA, El-Naggar M, Donia T, Abdelmonsef AH. Molecules. 2020 Oct 18;25(20):4780.
• 1,3,4-Oxadiazole Derivative Attenuates Chronic Constriction Injury Induced Neuropathic Pain: A Computational, Behavioral, and Molecular Approach Faheem M, Ali SH, Khan AW, Alam M, Ilyas U, Zahoor M, Sahibzada MUK, Khalid S, Ullah R, Alqahtani AS, Alqahtani AM. Brain Sci. 2020 Oct 13;10(10):E731.
• Protease Inhibitory Effect of Natural Polyphenolic Compounds on SARS-CoV-2: An In Silico StudySingh R, Gautam A, Chandel S, Ghosh A, Dey D, Roy S, Ravichandiran V, Ghosh D. Molecules. 2020 Oct 10;25(20):4604.
• Di-bromo-Based Small-Molecule Inhibitors of the PD-1/PD-L1 Immune Checkpoint Konieczny M, Musielak B, Kocik J, Skalniak L, Sala D, Czub M, Magiera-Mularz K, Rodriguez I, Myrcha M, Stec M, Siedlar M, Holak TA, Plewka J. J Med Chem. 2020 Oct 8;63(19):11271-11285.
• Effective Anti-SARS-CoV-2 RNA Dependent RNA Polymerase Drugs Based on Docking Methods: The Case of Milbemycin, Ivermectin, and Baloxavir Marboxil Daghir Janabi AH. Avicenna J Med Biotechnol. Oct-Dec 2020;12(4):246-250.
• 1,2,4 triazolo[1,5-a] pyrimidin-7-ones as novel SARS-CoV-2 Main protease inhibitors: In silico screening and molecular dynamics simulation of potential COVID-19 drug candidates Kavitha K, Sivakumar S, Ramesh B. Biophys Chem. 2020 Sep 22;267:106478.
• In Silico and in Vitro Study of Trace Amines (TA) and Dopamine (DOP) Interaction with Human Alpha 1-Adrenergic Receptor and the Bacterial Adrenergic Receptor QseC Luqman A, Kharisma VD, Ruiz RA, Götz F. Cell Physiol Biochem. 2020 Sep 16;54(5):888-898.
• Five Novel Non-Sialic Acid-Like Scaffolds Inhibit In Vitro H1N1 and H5N2 Neuraminidase Activity of Influenza a Virus Márquez-Domínguez L, Reyes-Leyva J, Herrera-Camacho I, Santos-López G, Scior T. Molecules. 2020 Sep 16;25(18):4248.
• Targeting the Initiator Protease of the Classical Pathway of Complement Using Fragment-Based Drug Discovery Rushing BR, Rohlik DL, Roy S, Skaff DA, Garcia BL Molecules. 2020 Sep 3;25(17):4016.
• Design and Development of Small-Molecule Arylaldoxime/5-Nitroimidazole Hybrids as Potent Inhibitors of MARK4: A Promising Approach for Target-Based Cancer Therapy Peerzada MN, Khan P, Khan NS, Avecilla F, Siddiqui SM, Hassan MI, Azam A. ACS Omega. 2020 Sep 1;5(36):22759-22771.
• Structure-based drug repurposing for targeting Nsp9 replicase and spike proteins of severe acute respiratory syndrome coronavirus 2 Chandel V, Sharma PP, Raj S, Choudhari R, Rathi B, Kumar D. J Biomol Struct Dyn. 2020 Aug 24;1-14.
• Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel In Silico Method Sencanski M, Perovic V, Pajovic SB, Adzic M, Paessler S, Glisic S. Molecules. 2020 Aug 23;25(17):E3830.
• Cytotoxic and Anti-Plasmodial Activities of Stephania dielsiana Y.C. Wu Extracts and the Isolated Compounds Knockleby J, Pradines B, Gendrot M, et al. Molecules. 2020 Aug 18;25(16):E3755.
• In silico pharmacokinetic and molecular docking studies of natural flavonoids and synthetic indole chalcones against essential proteins of SARS-CoV-2 Vijayakumar BG, Ramesh D, Joji A, Jayachandra Prakasan J, Kannan T. Eur J Pharmacol. 2020 Aug 5;886:173448.
• Computational and Pharmacological Evaluation of Carveol for Antidiabetic Potential Ahmed MS, Khan AU, Kury LTA, Shah FA. Front Pharmacol. 2020 Jul 29;11:919.
• Dual inhibitors of SARS-CoV-2 proteases: pharmacophore and molecular dynamics based drug repositioning and phytochemical leads Mitra K, Ghanta P, Acharya S, Chakrapani G, Ramaiah B, Doble M. J Biomol Struct Dyn. 2020 Jul 22;1-14.
• Virtual screening, molecular dynamics and structure-activity relationship studies to identify potent approved drugs for Covid-19 treatment Rahman MM, Saha T, Islam KJ, et al. J Biomol Struct Dyn. 2020 Jul 21;1-11.
• An Ayurvedic Perspective along with in Silico Study of the Drugs for the Management of Sars-Cov-2 Gandhi AJ, Rupareliya JD, Shukla VJ, Donga SB, Acharya R. J Ayurveda Integr Med. 2020 Jul 21. doi: 10.1016/j.jaim.2020.07.002.
• Computer-aided screening for potential TMPRSS2 inhibitors: a combination of pharmacophore modeling, molecular docking and molecular dynamics simulation approaches Idris MO, Yekeen AA, Alakanse OS, Durojaye OA. J Biomol Struct Dyn. 2020 Jul 16;1-19.
• New 2-(4-(4-bromophenylsulfonyl)phenyl)-4-arylidene-oxazol-5(4H)-ones: analgesic activity and histopathological assessment Bărbuceanu F, Roşca EV, Apostol TV, Şeremet OC, Drăghici C, Mihai DP, Negreş S, Niţulescu GM, Bărbuceanu ŞF. Rom J Morphol Embryol. Apr-Jun 2020;61(2):493-502.
• Antihyperlipidemic effects of apple peel extract in high-fat diet-induced hyperlipidemic rats Susilowati R, Jannah J, Maghfuroh Z, Kusuma MT. J Adv Pharm Technol Res. Jul-Sep 2020;11(3):128-133.
• Identification of SARS-CoV-2 Cell Entry Inhibitors by Drug Repurposing Using in silico Structure-Based Virtual Screening Approach. Choudhary S, Malik YS, Tomar S. Front Immunol. 2020 Jul 10;11:1664.
• Identification of Potential Inhibitors Against SARS-CoV-2 by Targeting Proteins Responsible for Envelope Formation and Virion Assembly Using Docking Based Virtual Screening, and Pharmacokinetics Approaches. Bhowmik D, Nandi R, Jagadeesan R, Kumar N, Prakash A, Kumar D. Infect Genet Evol. 2020 Jul 5;104451.
• Designing a Novel mRNA Vaccine Against SARS-CoV-2: An Immunoinformatics Approach. Ahammad I, Lira SS. Int J Biol Macromol. 2020 Jun 26;162:820-837.
• Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CL pro. Alamri MA, Tahir Ul Qamar M, Mirza MU, et al. J Biomol Struct Dyn. 2020 Jun 24;1-13.
• Targeting SARS-COV-2 non-structural protein 16: a virtual drug repurposing study. Tazikeh-Lemeski E, Moradi S, Raoufi R, Shahlaei M, Janlou MAM, Zolghadri S. J Biomol Struct Dyn. 2020 Jun 23;1-14.
• In silico identification of potential inhibitors from Cinnamon against main protease and spike glycoprotein of SARS CoV-2. Prasanth DSNBK, Murahari M, Chandramohan V, Panda SP, Atmakuri LR, Guntupalli C J Biomol Struct Dyn. 2020 Jun 22;1-15.
• Isolation and Structural Characterization of Bioactive Compound From Aristolochia sprucei Aqueous Extract With Anti-Myotoxic Activity. González Rodríguez II, Francisco AF, Moreira-Dill LS, et al. Toxicon X. 2020 Jun 20;7:100049.
• Discovery of Isoplumbagin as a Novel NQO1 Substrate and Anti-Cancer Quinone. Tsao YC, Chang YJ, Wang CH, Chen L. Int J Mol Sci. 2020 Jun 19;21(12):4378.
• An in silico Approach for Identification of Novel Inhibitors as Potential Therapeutics Targeting COVID-19 Main Protease. Havranek B, Islam SM. J Biomol Struct Dyn. 2020 Jun 16;1-12.
• Homology Modeling of Leishmanolysin (gp63) From Leishmania panamensis and Molecular Docking of Flavonoids. Mercado-Camargo J, Cervantes-Ceballos L, Vivas-Reyes R, Pedretti A, Serrano-García ML, Gómez-Estrada H. ACS Omega. 2020 Jun 10;5(24):14741-14749.
• Effects of Ethylene Glycol on the Structure and Stability of Myoglobin Using Spectroscopic, Interaction, and In Silico Approaches: Monomer Is Different From Those of Its Polymers Parray ZA, Ahmad F, Hassan MI, Hasan I, Islam A. ACS Omega. 2020 Jun 2;5(23):13840-13850.
• Drug repurposing using computational methods to identify therapeutic options for COVID-19 Mahdian S, Ebrahim-Habibi A, Zarrabi M. J Diabetes Metab Disord. 2020 May 30;1-9.
• Leishmanicidal Potential of Hardwickiic Acid Isolated From Croton sylvaticus. Crentsil JA, Yamthe LRT, Anibea BZ, et al. Front Pharmacol. 2020 May 25;11:753.
• Cannabis Constituents and Acetylcholinesterase Interaction: Molecular Docking, In Vitro Studies and Association With CNR1 Rs 806368 and ACHE rs17228602. Furqan T, Batool S, Habib R, et al. Biomolecules. 2020 May 13;10(5):758.
• Prospects of Indole derivatives as methyl transfer inhibitors: antimicrobial resistance managers. Tha S, Shakya S, Malla R, Aryal P. BMC Pharmacol Toxicol. 2020 May 4;21(1):33.
• Inhibitory effect of a weight-loss Chinese herbal formula RCM-107 on pancreatic α-amylase activity: Enzymatic and in silico approaches. Luo S, Lenon GB, Gill H, Hung A, Dias DA, Li M, Nguyen LT. PLoS One. 2020 Apr 29;15(4):e0231815.
• Lapatinib, Nilotinib and Lomitapide Inhibit Haemozoin Formation in Malaria Parasites. de Sousa ACC, Maepa K, Combrinck JM, Egan TJ. Molecules. 2020 Mar 29;25(7). pii: E1571.
• Affinity Effects on the Release of Non-Conventional Antifibrotics from Polymer Depots. Rohner NA, Nguyen D, von Recum HA. Pharmaceutics. 2020 Mar 17;12(3). pii: E275.
• User guide for the discovery of potential drugs via protein structure prediction and ligand docking simulation. Shaker B, Yu MS, Lee J, Lee Y, Jung C, Na D. J Microbiol. 2020 Mar;58(3):235-244.
• Virtual screening as a tool to discover new β-haematin inhibitors with activity against malaria parasites. de Sousa ACC, Combrinck JM, Maepa K, Egan TJ. Sci Rep. 2020 Feb 25;10(1):3374.
• In Silico, Ex Vivo and In Vivo Studies of Roflumilast as a Potential Antidiarrheal and Antispasmodic agent: Inhibition of the PDE-4 Enzyme and Voltage-gated Ca++ ion Channels. Rehman NU, Ansari MN, Samad A. Molecules. 2020 Feb 24;25(4). pii: E1008.
• An endocannabinoid catabolic enzyme FAAH and its paralogs in an early land plant reveal evolutionary and functional relationship with eukaryotic orthologs. Haq I, Kilaru A. Sci Rep. 2020 Feb 20;10(1):3115.
• In silico and in vitro analysis of small molecules and natural compounds targeting the 3CL protease of feline infectious peritonitis virus. Theerawatanasirikul S, Kuo CJ, Phetcharat N, Lekcharoensuk P. Antiviral Res. 2020 Feb;174:104697.
• Predicting and Designing Epitope Ensemble Vaccines against HTLV-1. Alam S, Hasan MK, Manjur OHB, Khan AM, Sharmin Z, Pavel MA, Hossain MF. J Integr Bioinform. 2020 Jan 8;16(4).
• Engineering of Naproxen Loaded Polymer Hybrid Enteric Microspheres for Modified Release Tablets: Development, Characterization, in silico Modelling and in vivo Evaluation. Hameed HA, Khan S, Shahid M, Ullah R, Bari A, Ali SS, Hussain Z, Sohail M, Khan SU, Htar TT. Drug Des Devel Ther. 2020 Jan 7;14:27-41.
• Synthesis, Characterization, Antibacterial Activity, and Computer-Aided Design of Novel Quinazolin-2,4-dione Derivatives as Potential Inhibitors Against Vibrio cholerae. El-Naggar M, Mohamed ME, Mosallam AM, Salem W, Rashdan HR, Abdelmonsef AH. Evol Bioinform Online. 2020 Jan 6;16:1176934319897596.
• Novel Mechanistic Insight into the Anticancer Activity of Cucurbitacin D against Pancreatic Cancer (Cuc D Attenuates Pancreatic Cancer). Sikander M, Malik S, Khan S, Kumari S, Chauhan N, Khan P, Halaweish FT, Chauhan B, Yallapu MM, Jaggi M, Chauhan SC. Cells. 2019 Dec 31;9(1). pii: E103.
• Crystal Structure of the Regulatory Domain of MexT, a Transcriptional Activator of the MexEFOprN Efflux Pump in Pseudomonas aeruginosa. Kim S, Kim SH, Ahn J, Jo I, Lee ZW, Choi SH, Ha N. Mol Cells. 2019 Dec 31;42(12):850-857.
• PHARMIP: An insilico method to predict genetics that underpin adverse drug reactions. Zidan AM, Saad EA, Ibrahim NE, Mahmoud A, Hashem MH, Hemeida AA. MethodsX. 2019 Dec 19;7:100775.
• In Vivo, Proteomic, and In Silico Investigation of Sapodilla for Therapeutic Potential in Gastrointestinal Disorders. Ansari SF, Khan AU, Qazi NG, Shah FA, Naeem K. Biomed Res Int. 2019 Dec 10;2019:4921086.
• Clinically Approved Drugs Inhibit the Staphylococcus aureus Multidrug NorA Efflux Pump and Reduce Biofilm Formation. Zimmermann S, Klinger-Strobel M, Bohnert JA, Wendler S, Rödel J, Pletz MW, Löffler B, Tuchscherr L. Front Microbiol. 2019 Dec 3;10:2762.
• Pharmacological and computational evaluation of fig for therapeutic potential in hyperactive gastrointestinal disorders. Riaz MB, Khan AU, Qazi NG. BMC Complement Altern Med. 2019 Dec 3;19(1):348.
• Genomic basis of European ash tree resistance to ash dieback fungus. Stocks JJ, Metheringham CL, Plumb WJ, Lee SJ, Kelly LJ, Nichols RA, Buggs RJA. Nat Ecol Evol. 2019 Dec;3(12):1686-1696.
• Anti-methanogenic effect of rhubarb (Rheum spp.) – An in silico docking studies on methyl-coenzyme M reductase (MCR). Arokiyaraj S, Stalin A, Shin H. Saudi J Biol Sci. 2019 Nov;26(7):1458-1462.
• Molecular Characterization of Auxin Efflux Carrier- ABCB1 in hexaploid wheat. Mohan A, Dhaliwal AK, Nagarajan R, Gill KS. Sci Rep. 2019 Nov 22;9(1):17327.
• Synthesis, antibacterial activity and molecular docking study of vanillin derived 1,4-disubstituted 1,2,3-triazoles as inhibitors of bacterial DNA synthesis. Hussain M, Qadri T, Hussain Z, Saeed A, Channar PA, Shehzadi SA, Hassan M, Larik FA, Mahmood T, Malik A. Heliyon. 2019 Nov 19;5(11):e02812.
• A piperidinol-containing molecule is active against Mycobacterium tuberculosis by inhibiting the mycolic acid flippase activity of MmpL3. Dupont C, Chen Y, Xu Z, Roquet-Banères F, Blaise M, Witt AK, Dubar F, Biot C, Guérardel Y, Maurer FP, Chng SS, Kremer L. J Biol Chem. 2019 Nov 15;294(46):17512-17523.
• Structural Analysis, Molecular Modelling and Preliminary Competition Binding Studies of AM-DAN as a NMDA Receptor PCP-Site Fluorescent Ligand. Ndzibongwana S, Ngobese S, Sayed A, Shongwe C, White-Phillips S, Joubert J. Molecules. 2019 Nov 13;24(22).
• Role of L-Type Amino Acid Transporter 1 (LAT1) for the Selective Cytotoxicity of Sesamol in Human Melanoma Cells. Srisongkram T, Weerapreeyakul N, Kärkkäinen J, Rautio J. Molecules. 2019 Oct 27;24(21).
• Discovery of low-molecular weight anti-PD-L1 peptides for cancer immunotherapy. Liu H, Zhao Z, Zhang L, Li Y, Jain A, Barve A, Jin W, Liu Y, Fetse J, Cheng K. J Immunother Cancer. 2019 Oct 22;7(1):270.
• Extracellular binding of indinavir to matrix metalloproteinase-2 and the alpha-7-nicotinic acetylcholine receptor: implications for use in cancer treatment. Lee A, Saito E, Ekins S, McMurtray A. Heliyon. 2019 Sep 30;5(9):e02526.
• Virtual Prediction of the Delphinidin-3-O-glucoside and Peonidin-3-O-glucoside as Anti-inflammatory of TNF-α Signaling. Sari DRT, Cairns JRK, Safitri A, Fatchiyah F. Acta Inform Med. 2019 Sep;27(3):152-157
• Designing, synthesis and characterization of 2-aminothiazole-4-carboxylate Schiff bases; antimicrobial evaluation against multidrug resistant strains and molecular docking. Ejaz S, Nadeem H, Paracha RZ, Sarwar S, Ejaz S. BMC Chem. 2019 Sep 14;13(1):115.
• The inhibitory effects of an eight-herb formula (RCM-107) on pancreatic lipase: enzymatic, HPTLC profiling and in silico approaches. Luo S, Gill H, Dias DA, Li M, Hung A, Nguyen LT, Lenon GB. Heliyon. 2019 Sep 12;5(9):e02453.
• Pharmacophore and docking-based sequential virtual screening for the identification of novel Sigma 1 receptor ligands. Alamri MA, Alamri MA. Bioinformation. 2019 Sep 10;15(8):586-595.
• The molecular determinants of R-roscovitine block of hERG channels. Cernuda B, Fernandes CT, Allam SM, Orzillo M, Suppa G, Chia Chang Z, Athanasopoulos D, Buraei Z. PLoS One. 2019 Sep 3;14(9):e0217733.
• Computational Drug Repurposing Algorithm Targeting TRPA1 Calcium Channel as a Potential Therapeutic Solution for Multiple Sclerosis. Mihai DP, Nitulescu GM, Ion GND, Ciotu CI, Chirita C, Negres S. Pharmaceutics. 2019 Sep 2;11(9).
• Functional specialization of UDP-glycosyltransferase 73P12 in licorice to produce a sweet triterpenoid saponin, glycyrrhizin. Nomura Y, Seki H, Suzuki T, Ohyama K, Mizutani M, Kaku T, Tamura K, Ono E, Horikawa M, Sudo H, Hayashi H, Saito K, Muranaka T. Plant J. 2019 Sep;99(6):1127-1143.
• Tracing Potential Covalent Inhibitors of an E3 Ubiquitin Ligase through Target-Focused Modelling.Bjij I, Ramharack P, Khan S, Cherqaoui D, Soliman MES. Molecules. 2019 Aug 28;24(17). pii: E3125.
• Identification of lead molecules against potential drug target protein MAPK4 from L. donovani: An in-silico approach using docking, molecular dynamics and binding free energy calculation. Raj S, Sasidharan S, Dubey VK, Saudagar P. PLoS One. 2019 Aug 19;14(8):e0221331.
• Molecular Informatics Studies of the Iron-Dependent Regulator (ideR) Reveal Potential Novel Anti-Mycobacterium ulcerans Natural Product-Derived Compounds. Kwofie SK, Enninful KS, Yussif JA, Asante LA, Adjei M, Kan-Dapaah K, Tiburu EK, Mensah WA, Miller WA 3rd, Mosi L, Wilson MD. Molecules. 2019 Jun 21;24(12). pii: E2299.
• Total synthesis of (±)-fumimycin and analogues for biological evaluation as peptide deformylase inhibitors. Zaghouani M, Bögeholz LAK, Mercier E, Wintermeyer W, Roche SP. Tetrahedron. 2019 Jun 14;75(24):3216-3230.
• CapZ integrates several signaling pathways in response to mechanical stiffness. Solís C, Russell B. J Gen Physiol. 2019 May 6;151(5):660-669.
• Computational prediction and in vitro validation of VEGFR1 as a novel protein target for 2,3,7,8-tetrachlorodibenzo-p-dioxin. Chitrala KN, Yang X, Busbee B, Singh NP, Bonati L, Xing Y, Nagarkatti P, Nagarkatti M. Sci Rep. 2019 May 2;9(1):6810.
• Loss of genomic integrity induced by lysosphingolipid imbalance drives ageing in the heart. Ahuja G, Bartsch D, Yao W, Geissen S, Frank S, Aguirre A, Russ N, Messling JE, Dodzian J, Lagerborg KA, Vargas NE, Muck JS, Brodesser S, Baldus S, Sachinidis A, Hescheler J, Dieterich C, Trifunovic A, Papantonis A, Petrascheck M, Klinke A, Jain M, Valenzano DR, Kurian L. EMBO Rep. 2019 Apr;20(4) pii: e47407.
• 5-Arylidene(chromenyl-methylene)-thiazolidinediones: Potential New Agents against Mutant Oncoproteins K-Ras, N-Ras and B-Raf in Colorectal Cancer and Melanoma. Nastasă C, Tamaian R, Oniga O, Tiperciuc B. Medicina (Kaunas). 2019 Mar 31;55(4).
• Metal-Based Scaffolds of Schiff Bases Derived from Naproxen: Synthesis, Antibacterial Activities, and Molecular Docking Studies. Shaheen MA, Feng S, Anthony M, Tahir MN, Hassan M, Seo SY, Ahmad S, Iqbal M, Saleem M, Lu C. Molecules. 2019 Mar 29;24(7).
• Plant-derived antiviral drugs as novel hepatitis B virus inhibitors: Cell culture and molecular docking study. Parvez MK, Tabish Rehman M, Alam P, Al-Dosari MS, Alqasoumi SI, Alajmi MF. Saudi Pharm J. 2019 Mar;27(3):389-400.
• Molecular Docking and Dynamics Simulation Studies Predict Munc18b as a Target of Mycolactone: A Plausible Mechanism for Granule Exocytosis Impairment in Buruli Ulcer Pathogenesis. Kwofie SK, Dankwa B, Enninful KS, Adobor C, Broni E, Ntiamoah A, Wilson MD. Toxins (Basel). 2019 Mar 25;11(3).
• A new Mycobacterium leprae dihydropteroate synthase variant (V39I) from Papua, Indonesia. Maladan Y, Krismawati H, Hutapea HML, Oktavian A, Fatimah R, Widodo. Heliyon. 2019 Mar 7;5(3):e01279.
• Mutation Spectrum in TPO Gene of Bangladeshi Patients with Thyroid Dyshormonogenesis and Analysis of the Effects of Different Mutations on the Structural Features and Functions of TPO Protein through In Silico Approach. Begum MN, Islam MT, Hossain SR, Bhuyan GS, Halim MA, Shahriar I, Sarker SK, Haque S, Konika TK, Islam MS, Rahat A, Qadri SK, Sultana R, Begum S, Sultana S, Saha N, Hasan M, Hasanat MA, Banu H, Shekhar HU, Chowdhury EK, Sajib AA, Islam ABMMK, Qadri SS, Qadri F, Akhteruzzaman S, Mannoor K. Biomed Res Int. 2019 Feb 24;2019:9218903.
• Designing quorum sensing inhibitors of Pseudomonas aeruginosa utilizing FabI: an enzymic drug target from fatty acid synthesis pathway. Kalia M, Yadav VK, Singh PK, Dohare S, Sharma D, Narvi SS, Agarwal V. 3 Biotech. 2019 Feb;9(2):40.
• Probing the Inhibition of Microtubule Affinity Regulating Kinase 4 by N-Substituted Acridones. Voura M, Khan P, Thysiadis S, Katsamakas S, Queen A, Hasan GM, Ali S, Sarli V, Hassan MI. Sci Rep. 2019 Feb 8;9(1):1676.
• Computational and pharmacological investigation of novel 1,5-diaryl-1,4-pentadien-3-one derivatives for analgesic, anti-inflammatory and anticancer potential. Tariq MS, Khan AU, Minhas AM, Filho ER, Din ZU, Khan A. Iran J Basic Med Sci. 2019 Jan;22(1):72-79.
• Hydroxycholesterol binds and enhances the anti-viral activities of zebrafish monomeric c-reactive protein isoforms. Bello-Perez M, Falco A, Novoa B, Perez L, Coll J. PLoS One. 2019 Jan 17;14(1):e0201509.
• Symmetrical Heterocyclic Cage Skeleton: Synthesis, Urease Inhibition Activity, Kinetic Mechanistic Insight, and Molecular Docking Analyses. Hanif M, Kanwal F, Rafiq M, Hassan M, Mustaqeem M, Seo SY, Zhang Y, Lu C, Chen T, Saleem M. Molecules. 2019 Jan 16;24(2).
• Shutting Down Shigella Secretion: Characterizing Small Molecule Type Three Secretion System ATPase Inhibitors. Case HB, Mattock DS, Dickenson NE. Biochemistry. 2018 Dec 18;57(50):6906-6916.
• Comparative analysis of interactions between aryl hydrocarbon receptor ligand binding domain with its ligands: a computational study. Chitrala KN, Yang X, Nagarkatti P, Nagarkatti M. BMC Struct Biol. 2018 Dec 6;18(1):15.
• Biaryl scaffold-focused virtual screening for anti-aggregatory and neuroprotective effects in Alzheimer’s disease. Khalid S, Zahid MA, Ali H, Kim YS, Khan S. BMC Neurosci. 2018 Nov 13;19(1):74.
• Novel Findings of Anti-Filarial Drug Target and Structure-Based Virtual Screening for Drug Discovery. Choi TW, Cho JH, Ahnn J, Song HO. Int J Mol Sci. 2018 Nov 13;19(11).
• A selective inhibitor of the Polo-box domain of Polo-like kinase 1 identified by virtual screening. Abdelfatah S, Berg A, Böckers M, Efferth T. J Adv Res. 2018 Oct 31;16:145-156.
• Potential use of compounds from sea cucumbers as MDM2 and CXCR4 inhibitors to control cancer cell growth. Wargasetia TL, Permana S, Widodo N. Exp Ther Med. 2018 Oct;16(4):2985-2991.
• The porcine odorant-binding protein as molecular probe for benzene detection. Capo A, Pennacchio A, Varriale A, D’Auria S, Staiano M. PLoS One 2018 Sep 5;13(9):e0202630.
• Antihyperlipidemic studies of newly synthesized phenolic derivatives: in silico and in vivo approaches. Aqeel MT, Ur-Rahman N, Khan AU, Ashraf Z, Latif M, Rafique H, Rasheed U. Drug Des Devel Ther. 2018 Aug 9;12:2443-2453.
• Pyruvate dehydrogenase complex and lactate dehydrogenase are targets for therapy of acute liver failure. Ferriero R, Nusco E, De Cegli R, Carissimo A, Manco G, Brunetti-Pierri N. J Hepatol. 2018 Aug;69(2):325-335.
• Designing Algorithms To Aid Discovery by Chemical Robots. Henson AB, Gromski PS, Cronin L. ACS Cent Sci. 2018 Jul 25;4(7):793-804.
• Disruption of Amino Acid Homeostasis by Novel ASCT2 Inhibitors Involves Multiple Targets. Bröer A, Fairweather S, Bröer S. Front Pharmacol. 2018 Jul 19;9:785.
• Small Molecule Modulation of Proteasome Assembly. Njomen E, Osmulski PA, Jones CL, Gaczynska M, Tepe JJ. Biochemistry. 2018 Jul 17;57(28):4214-4224.
• Synthesis, enzyme inhibitory kinetics mechanism and computational study of N-(4-methoxyphenethyl)-N-(substituted)-4-methylbenzenesulfonamides as novel therapeutic agents for Alzheimer’s disease. Abbasi MA, Hassan M, Aziz-Ur-Rehman, Siddiqui SZ, Shah SAA, Raza H, Seo SY. PeerJ. 2018 Jun 26;6:e4962.
• Ferulic acid dimer as a non-opioid therapeutic for acute pain. Priebe A, Hunke M, Tonello R, Sonawane Y, Berta T, Natarajan A, Bhuvanesh N, Pattabiraman M, Chandra S. J Pain Res. 2018 Jun 6;11:1075-1085.
• Allosteric binding sites in Rab11 for potential drug candidates. Kumar AP, Lukman S. PLoS One. 2018 Jun 6;13(6):e0198632.
• Selection of Luteolin as a potential antagonist from molecular docking analysis of EGFR mutant. Ambrose GO, Afees OJ, Nwamaka NC, Simon N, Oluwaseun AA, Soyinka T, Oluwaseun AS, Bankole S. Bioinformation. 2018 May 31;14(5):241-247.
• Mechanistic and Structural Insights Into the Unique TetR-Dependent Regulation of a Drug Efflux Pump in Mycobacterium abscessus. Richard M, Gutiérrez AV, Viljoen AJ, Ghigo E, Blaise M, Kremer L. Front Microbiol. 2018 Apr 5;9:649.
• Computational investigations of physicochemical, pharmacokinetic, toxicological properties and molecular docking of betulinic acid, a constituent of Corypha taliera (Roxb.) with Phospholipase A2 (PLA2). Khan MF, Nahar N, Rashid RB, Chowdhury A, Rashid MA. BMC Complement Altern Med. 2018 Feb 2;18(1):48.
• Antibacterial Evaluation and Virtual Screening of New Thiazolyl-Triazole Schiff Bases as Potential DNA-Gyrase Inhibitors. Nastasă C, Vodnar DC, Ionuţ I, Stana A, Benedec D, Tamaian R, Oniga O, Tiperciuc B. Int J Mol Sci. 2018 Jan 11;19(1).
• Molecular docking based screening of a simulated HIF-1 protein model for potential inhibitors. Latha MS, Saddala MS. Bioinformation. 2017 Nov 30;13(11):388-393.
• Pyridoxine dipharmacophore derivatives as potent glucokinase activators for the treatment of type 2 diabetes mellitus. Dzyurkevich MS, Babkov DA, Shtyrlin NV, Mayka OY, Iksanova AG, Vassiliev PM, Balakin KV, Spasov AA, Tarasov VV, Barreto G, Shtyrlin YG, Aliev G. Sci Rep. 2017 Nov 22;7(1):16072.
• Multidrug resistance-associated protein 4 is a bile transporter of Clonorchis sinensis simulated by in silico docking. Dai F, Yoo WG, Lee JY, Lu Y, Pak JH, Sohn WM, Hong SJ. Parasit Vectors. 2017 Nov 21;10(1):578.
• Structural basis of small molecule ATPase inhibition of a human mitotic kinesin motor protein. Park HW, Ma Z, Zhu H, Jiang S, Robinson RC, Endow SA. Sci Rep. 2017 Nov 9;7(1):15121.
• Fragment-based screening identifies novel targets for inhibitors of conjugative transfer of antimicrobial resistance by plasmid pKM101. Casu B, Arya T, Bessette B, Baron C. Sci Rep. 2017 Nov 2;7(1):14907
• Small Molecule Enhancement of 20S Proteasome Activity Targets Intrinsically Disordered Proteins. Jones CL, Njomen E, Sjögren B, Dexheimer TS, Tepe JJ. ACS Chem Biol. 2017 Sep 15;12(9):2240-2247.
• Computational approaches to the in vitro antibacterial activity of Allium hirtifolium Boiss against gentamicin-resistant Escherichia coli: focus on ribosome recycling factor. Ali SE, Chehri K, Karimi N, Karimi I. In Silico Pharmacol. 2017 Aug 30;5:7
• Induction of senescence in cancer cells by 5′-Aza-2′-deoxycytidine: Bioinformatics and experimental insights to its targets. Putri JF, Widodo N, Sakamoto K, Kaul SC, Wadhwa R. Comput Biol Chem. 2017 Aug 2;70:49-55.
• Isolation, characterization and in silico docking studies of synergistic estrogen receptor a anticancer polyphenols from Syzygium alternifolium (Wt.) Walp. Yugandhar P, Kumar KK, Neeraja P, Savithramma N. J Intercult Ethnopharmacol. 2017 Jul 12;6(3):296-310.
• Development of highly potent melanogenesis inhibitor by in vitro, in vivo and computational studies. Abbas Q, Ashraf Z, Hassan M, Nadeem H, Latif M, Afzal S, Seo SY. Drug Des Devel Ther. 2017 Jul 5;11:2029-2046.
• In vitro and in silico interaction of porcine α-amylase with Vicia faba crude seed extract and evaluation of antidiabetic activity. Choudhary DK, Mishra A. Bioengineered. 2017 Jul 4;8(4):393-403.
• In silico identification of potential drug compound against Peroxisome proliferator activated receptor-gamma by virtual screening and toxicity studies for treatment of Diabetic Nephropathy. Singh S, Mohanty A. J Biomol Struct Dyn. 2017 Jun 8:1-12. doi: 10.1080/07391102.2017.1334596.
• Molecular docking based screening of Listeriolysin-O for improved inhibitors. Ghafari S, Komeilian M, Hashemi MS, Oushani S, Rigi G, Rashidieh B, Yarahmadi K, Khoddam F. Bioinformation. 2017 May 31;13(5):160-163.
• Competitive rational inhibitor design to 4-maleylaceto-acetate isomerase. Zolfaghari N. Bioinformation. 2017 May 31;13(5):140-143.
• Molecular docking analysis of nitisinone with homogentisate 1,2 dioxygenase. Zolfaghari N. Bioinformation. 2017 May 31;13(5):136-139.
• Chiral Derivatives of Xanthones: Investigation of the Effect of Enantioselectivity on Inhibition of Cyclooxygenases (COX-1 and COX-2) and Binding Interaction with Human Serum Albumin. Fernandes C, Palmeira A, Ramos II, Carneiro C, Afonso C, Tiritan ME, Cidade H, Pinto PCAG, Saraiva MLMFS, Reis S, Pinto MMM. Pharmaceuticals (Basel) 2017 May 31;10(2). pii: E50. doi: 10.3390/ph10020050.
• Rapid Detection of Avian Influenza Virus by Fluorescent Diagnostic Assay using an Epitope-Derived Peptide. Bao DT, Kim DTH, Park H, Cuc BT, Ngoc NM, Linh NTP, Huu NC, Tien TTT, Anh NTV, Duy TD, Chong CK, Yu ST, Choi DY, Yeo SJ. Theranostics. 2017 Apr 10;7(7):1835-1846.
• Virtual screening following rational drug design based approach for introducing new anti amyloid beta aggregation agent. Rigi G, Nakhaei MVA, Eidipour H, Najimi A, Tajik F, Taher N, Yarahmadi K. Bioinformation. 2017 Feb 28;13(2):42-45.
• Revealing the potency of Annona muricata leaves extract as FOXO1 inhibitor for diabetes mellitus treatment through computational study. Damayanti DS, Utomo DH, Kusuma C. In Silico Pharmacol. 2016 Dec;5(1):3. doi: 10.1007/s40203-017-0023-3.
• Beauvericin counteracted multi-drug resistant Candida albicans by blocking ABC transporters. Tong Y, Liu M, Zhang Y, Liu X, Huang R, Song F, Dai H, Ren B, Sun N, Pei G, Bian J, Jia XM, Huang G, Zhou X, Li S, Zhang B, Fukuda T, Tomoda H, Ōmura S, Cannon RD, Calderone R, Zhang L. Synth Syst Biotechnol. 2016 Oct 25;1(3):158-168.
• Virtual Screening for Potential Inhibitors of NS3 Protein of Zika Virus. Sahoo M, Jena L, Daf S, Kumar S. Genomics Inform. 2016 Sep;14(3):104-111.
• Modeling, molecular docking, probing catalytic binding mode of acetyl-CoA malate synthase G in Brucella melitensis 16M. Adi PJ, Yellapu NK, Matcha B. Biochem Biophys Rep. 2016 Aug 22;8:192-199.
• A Novel Class of Dopamine D4 Receptor Ligands Bearing an Imidazoline Nucleus. Mammoli V, Bonifazi A, Dal Ben D, Giannella M, Giorgioni G, Piergentili A, Pigini M, Quaglia W, Thomas A, Newman AH, Ferré S, Sanchez-Soto M, Keck TM, Del Bello F. ChemMedChem. 2016 Aug 19;11(16):1819-28.
• Flurbiprofen-antioxidant mutual prodrugs as safer nonsteroidal anti-inflammatory drugs: synthesis, pharmacological investigation, and computational molecular modeling. Ashraf Z, Alamgeer, Kanwal M, Hassan M, Abdullah S, Waheed M, Ahsan H, Kim SJ. Drug Des Devel Ther. 2016 Jul 27;10:2401-19.
• A Large and Phylogenetically Diverse Class of Type 1 Opsins Lacking a Canonical Retinal Binding Site. Becker EA, Yao AI, Seitzer PM, Kind T, Wang T, Eigenheer R, Shao KS, Yarov-Yarovoy V, Facciotti MT PLoS One. 2016 Jun 21;11(6):e0156543.
• The Response Regulator BfmR Is a Potential Drug Target for Acinetobacter baumannii. Russo TA, Manohar A, Beanan JM, Olson R, MacDonald U, Graham J, Umland TC. mSphere. 2016 May 11;1(3). pii: e00082-16.
• A Novel Phenanthridionone Based Scaffold As a Potential Inhibitor of the BRD2 Bromodomain: Crystal Structure of the Complex. Tripathi S, Mathur S, Deshmukh P, Manjula R, Padmanabhan B. PLoS One. 2016 May 31;11(5):e0156344.
• Novel Anthra[1,2-c][1,2,5]Thiadiazole-6,11-Diones as Promising Anticancer Lead Compounds: Biological Evaluation, Characterization & Molecular Targets Determination. Ali AA, Lee YR, Chen TC, Chen CL, Lee CC, Shiau CY, Chiang CH, Huang HS. PLoS One. 2016 Apr 21;11(4):e0154278.
• Allosteric inhibitors of Coxsackie virus A24 RNA polymerase. Schein CH, Rowold D, Choi KH. Bioorg Med Chem. 2016 Feb 15;24(4):570-7.
• Mining ZINC Database to Discover Potential Phosphodiesterase 9 Inhibitors Using Structure-Based Drug Design Approach. Hassaan EA, Sigler SC, Ibrahim TM, Lee KJ, Cichon LK, Gary BD, Canzoneri JC, Piazza GA, Abadi AH. Med Chem. 2016;12(5):472-7.
• Molecular docking based virtual screening of compounds for inhibiting sortase A in L.monocytogenes.Rashidieh B, Madani Z, Azam MK, Maklavani SK, Akbari NR, Tavakoli S, Rigi G. Bioinformation. 2015 Nov 30;11(11):501-5.
• JAK3 inhibitor VI is a mutant specific inhibitor for epidermal growth factor receptor with the gatekeeper mutation T790M. Nishiya N, Sakamoto Y, Oku Y, Nonaka T, Uehara Y. World J Biol Chem. 2015 Nov 26;6(4):409-18.
• Molecular structure-function relationship of dietary polyphenols for inhibiting VEGF-induced VEGFR-2 activity. Cerezo AB, Winterbone MS, Moyle CW, Needs PW, Kroon PA. Mol Nutr Food Res. 2015 Nov;59(11):2119-31.
• 279Val→Phe Polymorphism of lipoprotein-associated phospholipase A2 resulted in changes of folding kinetics and recognition to substrate. Masbuchin AN, Rohman MS, Putri JF, Cahyaningtyas M, Widodo. Comput Biol Chem. 2015 Oct 19;59(Pt A):199-207.
• A molecular modeling based screening for potential inhibitors to alpha hemolysin from Staphylococcus aureus. Rashidieh B, Etemadiafshar S, Memari G, Mirzaeichegeni M, Yazdi S, Farsimadan F, Alizadeh S. Bioinformation. 2015 Aug 31;11(8):373-7.
• In silico analysis and molecular docking studies of potential angiotensin-converting enzyme inhibitor using quercetin glycosides. Muhammad SA, Fatima N. Pharmacogn Mag. 2015;11:S123-6.
• Structural Studies of the HIV-1 Integrase Protein: Compound Screening and Characterization of a DNA-Binding Inhibitor. Quashie PK, Han YS, Hassounah S, Mesplède T, Wainberg MA. PLoS One. 2015 Jun 5;10(6):e0128310.
• Identification of ALK5 inhibitor via structure-based virtual screening and ADMET prediction. Lin A, Cai Z, Hu G, Li Q. J Recept Signal Transduct Res. 2015 Jun 4:1-6.
• Molecular docking based screening of predicted potential inhibitors for VP40 from Ebola virus. Abazari D, Moghtadaei M, Behvarmanesh A, Ghannadi B, Aghaei M, Behruznia M, Rigi G. Bioinformation. 2015 May 28;11(5):243-7.
• Virtual screening for potential inhibitors of high-risk human papillomavirus 16 E6 protein. Kumar S, Jena L, Mohod K, Daf S, Varma AK. Interdiscip Sci. 2015 Feb 6.
• Small-Molecule Library Screening by Docking with PyRx. Dallakyan S, Olson AJ. Methods Mol Biol. 2015;1263:243-50.
• Identification of Anti-Cancer Targets of Eco-Friendly Waste Punica granatum Peel by Dual Reverse Virtual Screening and Binding Analysis. Usha T, Goyal AK, Lubna S, Prashanth H, Mohan TM, Pande V, Middha SK. Asian Pac J Cancer Prev. 2014;15(23):10345-50.
• A potential target of Tanshinone IIA for acute promyelocytic leukemia revealed by inverse docking and drug repurposing. Chen SJ. Asian Pac J Cancer Prev. 2014;15(10):4301-5.
• Identification of a potential anticancer target of danshensu by inverse docking. Chen SJ, Ren JL. Asian Pac J Cancer Prev. 2014;15(1):111-6.
• Histone deacetylase inhibitors equipped with estrogen receptor modulation activity. Gryder BE, Rood MK, Johnson KA, Patil V, Raftery ED, Yao LP, Rice M, Azizi B, Doyle DF, Oyelere AK. J Med Chem. 2013;56(14):5782-96.
• Selectively targeting prostate cancer with antiandrogen equipped histone deacetylase inhibitors. Gryder BE, Akbashev MJ, Rood MK, Raftery ED, Meyers WM, Dillard P, Khan S, Oyelere AK. ACS Chem Biol. 2013;8(11):2550-60.
• A chemogenomics based approach for deorphanization of testicular receptor 4: An orphan receptor of nuclear receptor superfamily. Deshmukh S, Madagi SB. J Nat Sci Biol Med. 2013; 4(2):276-281.
• Identification of proapoptopic, anti-inflammatory, anti- proliferative, anti-invasive and anti-angiogenic targets of essential oils in cardamom by dual reverse virtual screening and binding pose analysis. Bhattacharjee B, Chatterjee J. Asian Pac J Cancer Prev. 2013;14(6):3735-42.
• Identifications small molecules inhibitor of p53-mortalin complex for cancer drug using virtual screening. Utomo DH, Widodo N, Rifa’i M. Bioinformation. 2012;8(9):426-9.
• Accessible high-throughput virtual screening molecular docking software for students and educators. Jacob RB, Andersen T, McDougal OM. PLoS Comput Biol. 2012 May;8(5):e1002499.
• Virtual screening of Indonesian herbal database as HIV-1 reverse transcriptase inhibitor. Syahdi RR, Mun’im A, Suhartanto H, Yanuar A. Bioinformation. 2012;8(24):1206-10.
• Molecular Docking of Aromatase Inhibitors. Suvannang N, Nantasenamat Ch, Isarankura-Na-Ayudhya Ch, Prachayasittikul V. Molecules 2011, 16(5), 3597-3617.