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!

• 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.