The following are publications where PyRx has been mentioned. Please let us know if we missed any citations. Thank you all for using PyRx!

• A novel class of inhibitors that disrupts the stability of integrin heterodimers identified by CRISPR-tiling-instructed genetic screens Mattson NM, Chan AKN, Miyashita K, Mukhaleva E, Chang WH, Yang L, Ma N, Wang Y, Pokharel SP, Li M, Liu Q, Xu X, Chen R, Singh P, Zhang L, Elsayed Z, Chen B, Keen D, Pirrotte P, Rosen ST, Chen J, LaBarge MA, Shively JE, Vaidehi N, Rockne RC, Feng M, Chen CW. Nat Struct Mol Biol. 2024 Feb 5. doi: 10.1038/s41594-024-01211-y.
• Synthesis, crystal structure and computational analysis of 2,7-bis-(4-chloro-phen-yl)-3,3-dimethyl-1,4-diazepan-5-one Akila S, Vidhyasagar T, Winfred Jebaraj JP, Thiruvalluvar AA, Rajeswari K. Acta Crystallogr E Crystallogr Commun. 2023 Nov 30;79(Pt 12):1212-1217.
• Exploring the effectiveness of flavone derivatives for treating liver diseases: Utilizing DFT, molecular docking, and molecular dynamics techniques Quayum ST, Esha NJI, Siraji S, Abbad SSA, Alsunaidi ZHA, Almatarneh MH, Rahman S, Alodhayb AN, Alibrahim KA, Kawsar SMA, Uddin KM. MethodsX. 2023 Dec 29;12:102537.
• Targeting myostatin using quercetin as a media supplement to improve myogenesis for cultured meat production: An in silico and in vitro study Ahmad SS, Lim JH, Ahmad K, Chun HJ, Hur SJ, Lee EJ, Choi I. Curr Res Food Sci. 2024 Jan 12;8:100678.
• Polyoxometalates Mediated Amyloid Fibrillation Dynamics and Restoration of Enzyme Activity of Hen Egg White Lysozyme Treated under Cold Atmospheric Pressure Plasma Kalita K, Phukan SJ, Garai S, Sankaranarayanan K. ACS Omega. 2024 Jan 8;9(3):3423-3429.
• Occurrence and characterization of β-lactamase-producing bacteria in biomedical wastewater and in silico enhancement of antibiotic efficacy Mannan SJ, Akash S, Jahin SA, Saqif AT, Begum K, Yasmin M, Ahsan CR, Sitotaw B, Dawoud TM, Nafidi HA, Bourhia M. Front Microbiol. 2024 Jan 8;14:1292597.
• Integrating network pharmacology and experimental verification to decipher the multitarget pharmacological mechanism of Cinnamomum zeylanicum essential oil in treating inflammation Mohanty D, Padhee S, Sahoo C, Jena S, Sahoo A, Chandra Panda P, Nayak S, Ray A. Heliyon. 2024 Jan 10;10(2):e24120.
• Ketoprofen attenuates Las/Rhl quorum-sensing (QS) systems of Pseudomonas aeruginosa: molecular and docking studies Mirpour M, Zahmatkesh H. Mol Biol Rep. 2024 Jan 18;51(1):133.
• The natural breakthrough: phytochemicals as potent therapeutic agents against spinocerebellar ataxia type 3 Naveed M, Ali N, Aziz T, Hanif N, Fatima M, Ali I, Alharbi M, Alasmari AF, Albekairi TH. Sci Rep. 2024 Jan 17;14(1):1529.
• Icariin prevents methylmercury-induced experimental neurotoxicity: Evidence from cerebrospinal fluid, blood plasma, brain samples, and in-silico investigations Sharma S, Mehan S, Khan Z, Gupta GD, Narula AS. Heliyon. 2024 Jan 6;10(1):e24050.
• Identification of Leading Compounds from Euphorbia neriifolia (Dudsor) Extracts as a Potential Inhibitor of SARS-CoV-2 ACE2-RBDS1 Receptor Complex: An Insight from Molecular Docking ADMET Profiling and MD-simulation Studies Islam MN, Pramanik MEA, Hossain MA, Rahman MH, Hossen MS, Islam MA, Miah MMZ, Ahmed I, Hossain AM, Haque MJ, Islam AM, Ali MN, Jahan RA, Haque ME, Rahman MM, Hasan MS, Rahman MM, Kabir MM, Basak PM, Sarkar MAM, Islam MS, Rahman MR, Prodhan AA, Mosaddik A, Haque H, Fahmin F, Das HS, Islam MM, Emtia C, Gofur MR, Liang A, Akbar SMF. Euroasian J Hepatogastroenterol. 2023 Jul-Dec;13(2):89-107.
• In silico and in vitro prediction of new synthesized N-heterocyclic compounds as anti-SARS-CoV-2 Hashem HE, Ahmad S, Kumer A, Bakri YE. Sci Rep. 2024 Jan 11;14(1):1152.
• Vaccinia-related kinase 2 variants differentially affect breast cancer growth by regulating kinase activity Gwak SH, Lee J, Oh E, Lee D, Han W, Kim J, Kim KT. Oncol Res. 2023 Dec 28;32(2):421-432.
• Identification of apigenin-4'-glucoside as bacterial DNA gyrase inhibitor by QSAR modeling, molecular docking, DFT, molecular dynamics, and in vitro confirmation studies Harini M, Kavitha K, Prabakaran V, Krithika A, Dinesh S, Rajalakshmi A, Suresh G, Puvanakrishnan R, Ramesh B. J Mol Model. 2024 Jan 3;30(1):22.
• Tetraclinis articulata (Vahl) Mast. essential oil as a promising source of bioactive compounds with antimicrobial, antioxidant, anti-inflammatory and dermatoprotective properties: In vitro and in silico evidence El Hachlafi N, Fikri-Benbrahim K, Al-Mijalli SH, Elbouzidi A, Jeddi M, Abdallah EM, Assaggaf H, Bouyahya A, Alnasser SM, Attar A, Goh KW, Ming LC, Ong SK, Mrabti HN, Chahdi FO. Heliyon. 2023 Dec 2;10(1):e23084.
• Unveiling the therapeutic potential: Evaluation of anti-inflammatory and antineoplastic activity of Magnolia champaca Linn's stem bark isolate through molecular docking insights Hasan MM, Islam ME, Hossain MS, Akter M, Rahman MAA, Kazi M, Khan S, Parvin MS. Heliyon. 2023 Dec 3;10(1):e22972.
• Investigating the role of hypothetical protein (AAB33144.1) in HIV-1 virus pathogenicity: A comparative study with FDA-Approved inhibitor compounds through In silico analysis and molecular docking Hossain MI, Asha AT, Hossain MA, Mahmud S, Chowdhury K, Mohiuddin RB, Nahar N, Sarker S, Napis S, Hossain MS, Mohiuddin AKM. Heliyon. 2023 Dec 6;10(1):e23183.
• Identification of Potential Modulators of a Pathogenic G Protein-Gated Inwardly Rectifying K+ Channel 4 Mutant: In Silico Investigation in the Context of Drug Discovery for Hypertension Pitsillou E, Logothetis ANO, Liang JJ, El-Osta A, Hung A, AbuMaziad AS, Karagiannis TC. Molecules. 2023 Dec 5;28(24):7946.
• Designing a multi-epitope vaccine against Peptostreptococcus anaerobius based on an immunoinformatics approach Mao Y, Xiao X, Zhang J, Mou X, Zhao W. Synth Syst Biotechnol. 2023 Nov 28;8(4):757-770.
• Structural Dynamics of P-Rex1 Complexed with Natural Leads Establishes the Protein as an Attractive Target for Therapeutics to Suppress Cancer Metastasis Hameed AR, Ali SF, Alsallameh SMS, Muhseen ZT, Almansour NM, ALSuhaymi N, Alsugoor MH, Allemailem KS. Biomed Res Int. 2023 Dec 7;2023:3882081.
• Mechanistic insight of Staphylococcus aureus associated skin cancer in humans by Santalum album derived phytochemicals: an extensive computational and experimental approaches Hosen ME, Jahan Supti S, Akash S, Rahman ME, Faruqe MO, Manirujjaman M, Acharjee UK, Gaafar AZ, Ouahmane L, Sitotaw B, Bourhia M, Zaman R. Front Chem. 2023 Nov 21;11:1273408.
• Anti-Trypanosoma cruzi Potential of Vestitol Isolated from Lyophilized Red Propolis Sousa LRD, Amparo TR, Souza GHB, Ferraz AT, Fonseca KDS, Azevedo AS, Nascimento AMD, Andrade ÂL, Seibert JB, Valverde TM, Braga SFP, Vieira PMA, Santos VMRD. Molecules. 2023 Nov 28;28(23):7812.
• Antifungal Constituents of Piper crocatum and Their Activities as Ergosterol Biosynthesis Inhibitors Discovered via In Silico Study Using ADMET and Drug-Likeness Analysis Siswina T, Rustama MM, Sumiarsa D, Apriyanti E, Dohi H, Kurnia D. Molecules. 2023 Nov 22;28(23):7705.
• Exploring the Potential of Plant Bioactive Compounds against Male Infertility: An In Silico and In Vivo Study Jahangeer M, Mustafa G, Munir N, Ahmed S, Al-Anazi KM. Molecules. 2023 Nov 21;28(23):7693.
• In silico designing of multiepitope-based-peptide (MBP) vaccine against MAPK protein express for Alzheimer's disease in Zebrafish Arfat Y, Zafar I, Sehgal SA, Ayaz M, Sajid M, Khan JM, Ahsan M, Rather MA, Khan AA, Alshehri JM, Akash S, Nepovimova E, Kuca K, Sharma. Heliyon. 2023 Nov 12;9(11):e22204.
• The immunomodulatory activity of Orthosiphon aristatus against atopic dermatitis: Evidence-based on network pharmacology and molecular simulations Pandaleke TA, Handono K, Widasmara D, Susianti H. J Taibah Univ Med Sci. 2023 Nov 4;19(1):164-174.
• Molecular docking analysis of triterpenoids from Cassia fistula with breast cancer targets Christopher I, Sounderraajan A, Murugesan V, Sabapathy I, Periyasamy V, Manikkam R. Bioinformation. 2023 Nov 30;19(11):1067-1074.
• Identification of repurposable drug targets in Mycoplasma pneumoniae using subtractive genomics, molecular docking and dynamics simulation Chowdhury ZM, Jamal TB, Ahammad I, Bhattacharjee A, Lamisa AB, Jani JM, Israk MF, Hossain MU, Das KC, Keya CA, Salimullah M. Heliyon. 2023 Nov 4;9(11):e21466.
• Determination of biological activities of malabar spinach (Basellaalba) fruit extracts and molecular docking against COX-II enzyme Nur MA, Islam M, Biswas S, Hasan MN, Rahman MM, Uddin MJ, Satter MA, Amin MZ. Heliyon. 2023 Nov 3;9(11):e21568.
• Antimicrobial Potency and E. coli β-Carbonic Anhydrase Inhibition Efficacy of Phenazone-Based Molecules Rashdan HRM, El-Sayyad GS, Shehadi IA, Abdelmonsef AH. Molecules. 2023 Nov 8;28(22):7491.
• Analgesic Activity of 5-Acetamido-2-Hydroxy Benzoic Acid Derivatives and an In-Vivo and In-Silico Analysis of Their Target Interactions Santos CBR, Lobato CC, Ota SSB, Silva RC, Bittencourt RCVS, Freitas JJS, Ferreira EFB, Ferreira MB, Silva RC, De Lima AB, Campos JM, Borges RS, Bittencourt JAHM. Pharmaceuticals (Basel). 2023 Nov 9;16(11):1584.
• A Network Pharmacology and Molecular-Docking-Based Approach to Identify the Probable Targets of Short-Chain Fatty-Acid-Producing Microbial Metabolites against Kidney Cancer and Inflammation Karim MR, Morshed MN, Iqbal S, Mohammad S, Mathiyalagan R, Yang DC, Kim YJ, Song JH, Yang DU. Biomolecules. 2023 Nov 20;13(11):1678.
• Pharmacophore-Based Screening, Molecular Docking, and Dynamic Simulation of Fungal Metabolites as Inhibitors of Multi-Targets in Neurodegenerative Disorders Iqbal D, Alsaweed M, Jamal QMS, Asad MR, Rizvi SMD, Rizvi MR, Albadrani HM, Hamed M, Jahan S, Alyenbaawi H. Biomolecules. 2023 Nov 4;13(11):1613.
• Logic-based modeling and drug repurposing for the prediction of novel therapeutic targets and combination regimens against E2F1-driven melanoma progression Singh N, Khan FM, Bala L, Vera J, Wolkenhauer O, Pützer B, Logotheti S, Gupta SK. BMC Chem. 2023 Nov 22;17(1):161.
• Chemo- and bio-informatics insight into anti-cholinesterase potentials of berries and leaves of Myrtus communis L., Myrtaceae: an in vitro/in silico study Hussein BA, Karimi I, Yousofvand N. BMC Complement Med Ther. 2023 Nov 21;23(1):421.
• From seeds to survival rates: investigating Linum usitatissimum's potential against ovarian cancer through network pharmacology Islam MM, Sreeharsha N, Alshabrmi FM, Asif AH, Aldhubiab B, Anwer MK, Krishnasamy R, Rehman A. Front Pharmacol. 2023 Oct 30;14:1285258.
• Transcriptome Profiling of Cardiac Glycoside Treatment Reveals EGR1 and Downstream Proteins of MAPK/ERK Signaling Pathway in Human Breast Cancer Cells Pavithran H, Kumavath R, Ghosh P. Int J Mol Sci. 2023 Nov 2;24(21):15922.
• In Silico identification of novel phytochemicals that target SFRP4: An early biomarker of diabesity Rehman A, Bukhari SA, Akhter N, Ijaz Hussain MA, Chauhdary Z. PLoS One. 2023 Nov 9;18(11):e0292155.
• Pharmacophore mapping approach to find anti-cancer phytochemicals with metformin-like activities against transforming growth factor (TGF)-beta receptor I kinase: An in silico study Reza R, Morshed N, Samdani MN, Reza MS. PLoS One. 2023 Nov 9;18(11):e0288208.
• Search of inhibitors of aldose reductase for treatment of diabetic cataracts using machine learning Chen T, Chen R, You A, Kouznetsova VL, Tsigelny IF. Adv Ophthalmol Pract Res. 2023 Oct 3;3(4):187-191.
• A comprehensive profiling of quorum quenching by bacterial pigments identifies quorum sensing inhibition and antibiofilm action of prodigiosin against Acinetobacter baumannii Acharya K, Borborah S, Chatterjee A, Ghosh M, Bhattacharya A. Arch Microbiol. 2023 Oct 31;205(12):364.
• The Imperative Use of Bacillus Consortium and Quercetin Contributes to Suppress Fusarium Wilt Disease by Direct Antagonism and Induced Resistance Hassan A, Akram W, Rizwana H, Aftab ZE, Hanif S, Anjum T, Alwahibi MS. Microorganisms. 2023 Oct 21;11(10):2603.
• An Integrated Molecular Networking and Docking Approach to Characterize the Metabolome of Helichrysum splendidum and Its Pharmaceutical Potentials Lephatsi MM, Choene MS, Kappo AP, Madala NE, Tugizimana F. Metabolites. 2023 Oct 23;13(10):1104.
• Molecular docking analysis of PPARγ antagonists for obesity associated diabetes management Ahmad A, Alghamdi AA. Bioinformation. 2023 May 31;19(5):633-637.
• Molecular docking analysis of sphingosine kinase 1 inhibitors for cancer management Barnawi J. Bioinformation. 2023 May 31;19(5):571-576.
• Molecular docking analysis of acetylcholinesterase inhibitors for Alzheimer's disease management Hakeem IJ. Bioinformation. 2023 May 31;19(5):565-570.
• Molecular docking analysis of natural compounds as TNF-α inhibitors for Crohn's disease management Moawadh MS. Bioinformation. 2023 Jun 30;19(6):716-720.
• Molecular docking analysis of MCL-1 inhibitors for breast cancer management Abdulrahman A, Mohammad Azhar K, Asif Hussain A, Ali Abdullah A, Marui IS, Mohammed Hadi G, Hanan Mamdouh A, Qamre A. Bioinformation. 2023 Jun 30;19(6):707-712.
• Design anticancer potential of Zn(II)isoleucinedithiocarbamate complex on MCF-7 cell lines: synthesis, characterization, molecular docking, molecular dynamic, ADMET, and in-vitro studies Irfandi R, Raya I, Ahmad A, Fudholi A, Riswandi, Santi S, Azalea WP, Putri SE, Alam MN, Supratman U, Olubode SO, Abdalrazaq EA, Kandeel M, Soekamto NH, Natsir H, Maming, Ramlawati. Mol Divers. 2023 Oct 27. doi: 10.1007/s11030-023-10747-y.
• Mechanistic inhibition of gastric cancer-associated bacteria Helicobacter pylori by selected phytocompounds: A new cutting-edge computational approach Akash S, Bayıl I, Mahmood S, Mukerjee N, Mili TA, Dhama K, Rahman MA, Maitra S, Mohany M, Al-Rejaie SS, Ali N, Semwal P, Sharma R. Heliyon. 2023 Oct 5;9(10):e20670.
• Efficacy of various extracting solvents on phytochemical composition, and biological properties of Mentha longifolia L. leaf extracts Tourabi M, Metouekel A, Ghouizi AEL, Jeddi M, Nouioura G, Laaroussi H, Hosen ME, Benbrahim KF, Bourhia M, Salamatullah AM, Nafidi HA, Wondmie GF, Lyoussi B, Derwich. Sci Rep. 2023 Oct 21;13(1):18028.
• Computational prognostic evaluation of Alzheimer's drugs from FDA-approved database through structural conformational dynamics and drug repositioning approaches Hassan M, Shahzadi S, Yasir M, Chun W, Kloczkowski A. Sci Rep. 2023 Oct 21;13(1):18022.
• Inhibition of LINGO1 as a therapeutic target to promote axonal regeneration and repair for neurological disorders Atta A, Gupta A, Choudhary P, Dwivedi S, Singh S. 3 Biotech. 2023 Nov;13(11):372.
• Molecular docking analysis of KRAS inhibitors for cancer management J Hakeem I, Alsharif FH, Aljadani M, Fahad Alabbas I, Faqihi MS, Aloufi AH, Almutairi WA, Akber AH, Alam Q. Bioinformation. 023 Apr 30;19(4):411-416.
• Network pharmacology based virtual screening of Flavonoids from Dodonea angustifolia and the molecular mechanism against inflammation Alamri MA, Tahir Ul Qamar M. Saudi Pharm J. 2023 Nov;31(11):101802.
• Synthesis, in silico and in vitro antimicrobial efficacy of substituted arylidene-based quinazolin-4(3H)-one motifs Oduselu GO, Aderohunmu DV, Ajani OO, Elebiju OF, Ogunnupebi TA, Adebiyi E. Front Chem. 2023 Sep 25;11:1264824.
• Antimicrobial evaluation and molecular docking studies of the combined ethanolic extract of Mollugo cerviana and Mukia maderspatana F SR, V VL, M J, A E, Rajamanickam P. Bioinformation. 2023 Feb 28;19(2):190-195.
• M Protein from Dengue virus oligomerizes to pentameric channel protein: in silico analysis study Zeba A, Sekar K, Ganjiwale A. Genomics Inform. 2023 Sep;21(3):e41.
• Structural, electronic, intermolecular interaction, reactivity, vibrational spectroscopy, charge transfer, Hirshfeld surface analysis, pharmacological and hydropathy plot on 5-Bromo nicotinic acid - Antiviral study (Hepatitis A, B, and C) R S, Mahalakshmi S, Kumaran S, Kadaikunnan S, Abbas G, Muthu S. Heliyon. 2023 Sep 7;9(9):e19965.
• Chemico-pharmacological and computational studies of Ophiorrhiza fasciculata D. Don and Psychotria silhetensis Hook. f. focusing cytotoxic, thrombolytic, anti-inflammatory, antioxidant, and antibacterial properties Rashid PT, Hossain MJ, Zahan MS, Hasan CM, Rashid MA, Al-Mansur MA, Haque MR. Heliyon. 2023 Sep 13;9(9):e20100.
• Identification of novel inhibitors from Urtica spp against TNBC targeting JAK2 receptor for breast cancer therapy Upreti S, Muduli K, Pradhan J, Elangovan S, Samant M. Med Oncol. 2023 Oct 8;40(11):326.
• Pinostilbene inhibits full-length and splice variant of androgen receptor in prostate cancer Shin WS, Han SH, Jo KW, Cho Y, Kim KT. Sci Rep. 2023 Oct 4;13(1):16663.
• Multi-structural molecular docking (MOD) combined with molecular dynamics reveal the structural requirements of designing broad-spectrum inhibitors of SARS-CoV-2 entry to host cells Da A, Wu-Lu M, Dragelj J, Mroginski MA, Ebrahimi KH. Sci Rep. 2023 Sep 29;13(1):16387.
• Small Molecules Targeting 3C Protease Inhibit FMDV Replication and Exhibit Virucidal Effect in Cell-Based Assays Theerawatanasirikul S, Lueangaramkul V, Pantanam A, Mana N, Semkum P, Lekcharoensuk P. Viruses. 2023 Sep 6;15(9):1887.
• Underlying Mechanisms of Bergenia spp. to Treat Hepatocellular Carcinoma Using an Integrated Network Pharmacology and Molecular Docking Approach Hussain S, Mustafa G, Ahmed S, Albeshr MF. Pharmaceuticals (Basel). 2023 Sep 1;16(9):1239.
• The Effect of the Pyrethroid Pesticide Fenpropathrin on the Cardiac Performance of Zebrafish and the Potential Mechanism of Toxicity Saputra F, Lai YH, Roldan MJM, Alos HC, Aventurado CA, Vasquez RD, Hsiao CD. Biology (Basel). 2023 Sep 6;12(9):1214.
• A common East-Asian ALDH2 mutation causes metabolic disorders and the therapeutic effect of ALDH2 activators Chang YC, Lee HL, Yang W, Hsieh ML, Liu CC, Lee TY, Huang JY, Nong JY, Li FA, Chuang HL, Ding ZZ, Su WL, Chueh LY, Tsai YT, Chen CH, Mochly-Rosen D, Chuang LM. Nat Commun. 2023 Sep 25;14(1):5971.
• Network pharmacology reveals the potential of Dolastatin 16 as a diabetic wound healing agent Luthfiana D, Utomo DH. In Silico Pharmacol. 2023 Sep 15;11(1):23.
• Chalcone/1,3,4-Oxadiazole/Benzimidazole hybrids as novel anti-proliferative agents inducing apoptosis and inhibiting EGFR & BRAFV600E Hagar FF, Abbas SH, Gomaa HAM, Youssif BGM, Sayed AM, Abdelhamid D, Abdel-Aziz M. BMC Chem. 2023 Sep 16;17(1):116.
• Unveiling Neuroprotective Potential of Spice Plant-Derived Compounds against Alzheimer's Disease: Insights from Computational Studies Alom MM, Bonna RP, Islam A, Alom MW, Rahman ME, Faruqe MO, Khalekuzzaman M, Zaman R, Islam MA. Int J Alzheimers Dis. 2023 Sep 15;2023:8877757.
• Regulatory-systemic approach in Aspergillus niger for bioleaching improvement by controlling precipitation Naderi A, Vakilchap F, Motamedian E, Mousavi SM. Appl Microbiol Biotechnol. 2023 Sep 22. doi: 10.1007/s00253-023-12776-x.
• An in vivo and in silico evaluation of the hepatoprotective potential of Gynura procumbens: A promising agent for combating hepatotoxicity Tithi TI, Tahsin MR, Anjum J, Zaman TS, Aktar F, Bahar NB, Tasnim S, Sultana A, Jahan I, Afrin SS, Akter T, Sen P, Koly FJ, Reza MS, Chowdhury JA, Kabir S, Chowdhury AA, Amran MS. PLoS One. 2023 Sep 15;18(9):e0291125.
• Study of the Molecular Dynamics Stability in the Inhibitory Interaction of Tenofovir Disoproxil Fumarate against CTLA-4 in Chronic Hepatitis B Patients Darmadi D, Lindarto D, Siregar J, Widyawati T, Rusda M, Amin MM, Yusuf F, Eyanoer PC, Lubis M, Rey I. Med Arch. 2023;77(3):227-230.
• Cheminformatics and biomolecular dynamics studies towards the discovery of anti-staphylococcal nuclease domain-containing 1 (SND1) inhibitors to treat metastatic breast cancer Makki Almansour N. Saudi Pharm J. 2023 Oct;31(10):101751.
• Fucose as a nutrient ligand for Dikarya and a building block of early diverging lineages Orłowska M, Barua D, Piłsyk S, Muszewska A. IMA Fungus. 2023 Sep 5;14(1):17.
• Natural polymers as potential P-glycoprotein inhibitors: Pre-ADMET profile and computational analysis as a proof of concept to fight multidrug resistance in cancer Gandla K, Islam F, Zehravi M, Karunakaran A, Sharma I, Haque MA, Kumar S, Pratyush K, Dhawale SA, Nainu F, Khan SL, Islam MR, Al-Mugren KS, Siddiqui FA, Emran TB, Khandaker MU. Heliyon. 2023 Aug 24;9(9):e19454.
• Anti-parasitic drug discovery against Babesia microti by natural compounds: an extensive computational drug design approach Akash S, Hosen ME, Mahmood S, Supti SJ, Kumer A, Sultana S, Jannat S, Bayıl I, Nafidi HA, Jardan YAB, Mekonnen AB, Bourhia M. Front Cell Infect Microbiol. 2023 Aug 16;13:1222913.
• In Silico, In Vitro, and In Vivo Investigations on Adapalene as Repurposed Third Generation Retinoid against Multiple Myeloma and Leukemia Boulos JC, Chatterjee M, Shan L, Efferth T. Cancers (Basel). 2023 Aug 16;15(16):4136.
• Structure Activity Relationship and Molecular Docking of Some Quinazolines Bearing Sulfamerazine Moiety as New 3CLpro, cPLA2, sPLA2 Inhibitors Hussein MA, Borik RM, Nafie MS, Abo-Salem HM, Boshra SA, Mohamed ZN. Molecules. 2023 Aug 14;28(16):6052.
• Acetylcholinesterase Inhibition Activity of Hippeastrum papilio (Ravenna) Van Scheepen (Amaryllidaceae) Using Zebrafish Brain Homogenates Tallini LR, da Silva CR, Jung T, Alves EO, Baldin SL, Apel M, Timmers LFSM, Rico EP, Bastida J, Zuanazzi JAS. Life (Basel). 2023 Aug 10;13(8):1721.
• A Novel Therapeutic Formulation for the Improved Treatment of Indian Red Scorpion (Mesobuthus tamulus) Venom-Induced Toxicity-Tested in Caenorhabditis elegans and Rodent Models Das B, Madhubala D, Mahanta S, Patra A, Puzari U, Khan MR, Mukherjee AK. Toxins (Basel). 2023 Aug 14;15(8):504.
• Inducing Cytotoxicity in Colon Cancer Cells and Suppressing Cancer Stem Cells by Dolasetron and Ketoprofen through Inhibition of RNA Binding Protein PUM1 Gor R, Gharib A, Dharshini Balaji P, Madhavan T, Ramalingam S. Toxics. 2023 Aug 3;11(8):669.
• Exploring the Inclusion Complex of an Anticancer Drug with β-Cyclodextrin for Reducing Cytotoxicity Toward the Normal Human Cell Line by an Experimental and Computational Approach Sharma A, Bomzan P, Roy N, Dakua VK, Roy K, Barman A, Dey R, Chhetri A, Dewan R, Dutta A, Kumar A, Roy MN. ACS Omega. 2023 Aug 3;8(32):29388-29400.
• In-silico identification of small molecule benzofuran-1,2,3-triazole hybrids as potential inhibitors targeting EGFR in lung cancer via ligand-based pharmacophore modeling and molecular docking studies Kumar S, Ali I, Abbas F, Khan N, Gupta MK, Garg M, Kumar S, Kumar D. In Silico Pharmacol. 2023 Aug 9;11(1):20.
• Synthesis of a novel hydrazone-based compound applied as a fluorescence turn-on chemosensor for iron(iii) and a colorimetric sensor for copper(ii) with antimicrobial, DFT and molecular docking studies Rupa SA, Patwary MAM, Ghann WE, Abdullahi A, Uddin AKMR, Mahmud MM, Haque MA, Uddin J, Kazi M. RSC Adv. 2023 Aug 9;13(34):23819-23828.
• Molecular investigation of TSHR gene in Bangladeshi congenital hypothyroid patients Begum MN, Mahtarin R, Islam MT, Ahmed S, Konika TK, Mannoor K, Akhteruzzaman S, Qadri F. PLoS One. 2023 Aug 10;18(8):e0282553.
• Agonistic antibacterial potential of Loigolactobacillus coryniformis BCH-4 metabolites against selected human pathogenic bacteria: An in vitro and in silico approach Tariq A, Salman M, Mustafa G, Tawab A, Naheed S, Naz H, Shahid M, Ali H. PLoS One. 2023 Aug 10;18(8):e0289723.
• Cyclization of Chalcone Derivatives: Design, Synthesis, In Silico Docking Study, and Biological Evaluation of New Quinazolin-2,4-diones Incorporating Five-, Six-, and Seven-Membered Ring Moieties as Potent Antibacterial Inhibitors El-Naggar M, Rashdan HRM, Abdelmonsef AH. ACS Omega. 2023 Jul 21;8(30):27216-27230.
• Novel computational and drug design strategies for inhibition of monkeypox virus and Babesia microti: molecular docking, molecular dynamic simulation and drug design approach by natural compounds Akash S, Mir SA, Mahmood S, Hossain S, Islam MR, Mukerjee N, Nayak B, Nafidi HA, Bin Jardan YA, Mekonnen A, Bourhia M. Front Microbiol. 2023 Jul 19;14:1206816.
• Synthesis of New Derivatives of Benzylidinemalononitrile and Ethyl 2-Cyano-3-phenylacrylate: In Silico Anticancer Evaluation Uddin KM, Sakib M, Siraji S, Uddin R, Rahman S, Alodhayb A, Alibrahim KA, Kumer A, Matin MM, Bhuiyan MMH. ACS Omega. 2023 Jul 12;8(29):25817-25831.
• Synthesis, Computational Studies, Antioxidant and Anti-Inflammatory Bio-Evaluation of 2,5-Disubstituted-1,3,4-Oxadiazole Derivatives Rana SM, Islam M, Saeed H, Rafique H, Majid M, Aqeel MT, Imtiaz F, Ashraf Z. Pharmaceuticals (Basel). 2023 Jul 24;16(7):1045.
• Computer-Aided Identification of Kinase-Targeted Small Molecules for Cancer: A Review on AKT Protein Primavera E, Palazzotti D, Barreca ML, Astolfi A. Pharmaceuticals (Basel). 2023 Jul 11;16(7):993.
• Antioxidant and Wound Healing Bioactive Potential of Extracts Obtained from Bark and Needles of Softwood Species Geana EI, Ciucure CT, Tamaian R, Marinas IC, Gaboreanu DM, Stan M, Chitescu CL. Antioxidants (Basel). 2023 Jul 4;12(7):1383.
• Development of a new drug candidate for the inhibition of Lassa virus glycoprotein and nucleoprotein by modification of evodiamine as promising therapeutic agents Akash S, Baeza J, Mahmood S, Mukerjee N, Subramaniyan V, Islam MR, Gupta G, Rajakumari V, Chinni SV, Ramachawolran G, Saleh FM, Albadrani GM, Sayed AA, Abdel-Daim MM. Front Microbiol. 2023 Jul 11;14:1206872.
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• Multitargeted Virtual Screening and Molecular Simulation of Natural Product-like Compounds against GSK3β, NMDA-Receptor, and BACE-1 for the Management of Alzheimer's Disease Iqbal D, Rehman MT, Alajmi MF, Alsaweed M, Jamal QMS, Alasiry SM, Albaker AB, Hamed M, Kamal M, Albadrani HM. Pharmaceuticals (Basel). 2023 Apr 20;16(4):622.
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• Molecular Docking and Dynamics Simulation Studies Predict Potential Anti-ADAR2 Inhibitors: Implications for the Treatment of Cancer, Neurological, Immunological and Infectious Diseases Broni E, Striegel A, Ashley C, Sakyi PO, Peracha S, Velazquez M, Bebla K, Sodhi M, Kwofie SK, Ademokunwa A, Khan S, Miller WA 3rd. Int J Mol Sci. 2023 Apr 5;24(7):6795.
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• Chemical Evaluation, Phytotoxic Potential, and In Silico Study of Essential Oils from Leaves of Guatteria schomburgkiana Mart. and Xylopia frutescens Aubl. (Annonaceae) from the Brazilian Amazon de Moraes ÂAB, Cascaes MM, do Nascimento LD, de Jesus Pereira Franco C, Ferreira OO, Anjos TOD, Karakoti H, Kumar R, da Silva Souza-Filho AP, de Oliveira MS, de Aguiar Andrade EH. Molecules. 2023 Mar 14;28(6):2633.
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• Design and Synthesis of New Acyl Urea Analogs as Potential σ1R Ligands Thapa R, Flores R, Cheng KH, Mochona B, Sikazwe D. Molecules. 2023 Mar 2;28(5):2319.
• In Silico Screening and Molecular Dynamics Simulation Studies in the Identification of Natural Compound Inhibitors Targeting the Human Norovirus RdRp Protein to Fight Gastroenteritis Obaid RJ, Shafie A, Malik MS, Al-Rooqi MM, Moussa Z, Abdulaziz O, Aljuaid A, Allahyani M, Almehmadi M, Anjum F, Ahmed SA. Int J Mol Sci. 2023 Mar 5;24(5):5003.
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• Korupensamine A, but not its atropisomer, korupensamine B, inhibits SARS-CoV-2 in vitro by targeting its main protease (Mpro) Sayed AM, Ibrahim AH, Tajuddeen N, Seibel J, Bodem J, Geiger N, Striffler K, Bringmann G, Abdelmohsen UR. Eur J Med Chem. 2023 Feb 28;251:115226.
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• Chemical and Biological Review of Endophytic Fungi Associated with Morus sp. (Moraceae) and In Silico Study of Their Antidiabetic Potential AbdelRazek MMM, Elissawy AM, Mostafa NM, Moussa AY, Elanany MA, Elshanawany MA, Singab ANB. Molecules. 2023 Feb 10;28(4):1718.
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• Combination of structure-based virtual screening, molecular docking and molecular dynamics approaches for the discovery of anti-prion fibril flavonoids Jheng CP, Lee CI. Front Mol Biosci. 2023 Jan 5;9:1088733.
• Non-Nucleoside Inhibitors Decrease Foot-and-Mouth Disease Virus Replication by Blocking the Viral 3Dpol Theerawatanasirikul S, Semkum P, Lueangaramkul V, Chankeeree P, Thangthamniyom N, Lekcharoensuk P. Viruses. 2022 Dec 30;15(1):124.
• Antileishmanial Activity of Clinanthus milagroanthus S. Leiva & Meerow (Amaryllidaceae) Collected in Peru Soto-Vásquez MR, Alvarado-García PAA, Osorio EH, Tallini LR, Bastida J. Plants (Basel). 2023 Jan 10;12(2):322.
• Fighting Antibiotic Resistance: New Pyrimidine-Clubbed Benzimidazole Derivatives as Potential DHFR Inhibitors Haque MA, Marathakam A, Rana R, Almehmadi SJ, Tambe VB, Charde MS, Islam F, Siddiqui FA, Culletta G, Almerico AM, Tutone M, Khan SL. Molecules. 2023 Jan 4;28(2):501.
• Structure-Based Identification of Natural-Product-Derived Compounds with Potential to Inhibit HIV-1 Entry Ugwu-Korie N, Quaye O, Wright E, Languon S, Agyapong O, Broni E, Gupta Y, Kempaiah P, Kwofie SK. Molecules. 2023 Jan 4;28(2):474.
• Red Blood Cell Substitutes: Liposome Encapsulated Hemoglobin and Magnetite Nanoparticle Conjugates as Oxygen Carriers Hafeez S, Zaidi NUSS. Int J Mol Sci. 2023 Jan 13;24(2):1618.
• Marmesin and Marmelosin Interact with the Heparan Sulfatase-2 Active Site: Potential Mechanism for Phytochemicals from Bael Fruit Extract as Antitumor Therapeutics Hemakumar C, Ravindranath BS, Ravishankar GA, Ramirez DC, Kiran SV. Oxid Med Cell Longev. 2023 Jan 5;2023:9982194.
• Computational Exploration of Anti-cancer Potential of Flavonoids against Cyclin-Dependent Kinase 8: An In Silico Molecular Docking and Dynamic Approach Rathod S, Shinde K, Porlekar J, Choudhari P, Dhavale R, Mahuli D, Tamboli Y, Bhatia M, Haval KP, Al-Sehemi AG, Pannipara M. ACS Omega. 2022 Dec 21;8(1):391-409.
• Phytochemical Screening and Evaluation of Pesticidal Efficacy in the Oleoresins of Globba sessiliflora Sims and In Silico Study Verma B, Karakoti H, Kumar R, Mahawer SK, Prakash O, Srivastava RM, Kumar S, Rawat S, Rawat DS, de Oliveira MS. Evid Based Complement Alternat Med. 2023 Jan 3;2023:5936513.
• Systems biology and in silico-based analysis of PCOS revealed the risk of metabolic disorders Hossain MA, Al Ashik SA, Mahin MR, Al Amin M, Rahman MH, Khan MA, Emran AA. Molecules. 2022 Dec 22;8(12):e12480.
• Virtual Screening, Synthesis, and Biological Evaluation of Some Carbohydrazide Derivatives as Potential DPP-IV Inhibitors Jadhav PB, Jadhav SB, Zehravi M, Mubarak MS, Islam F, Jeandet P, Khan SL, Hossain N, Rashid S, Ming LC, Sarker MMR, Azlina MFN. Molecules. 2022 Dec 24;28(1):149.
• Synthetic Analogs of Marine Alkaloid Aplysinopsin Suppress Anti-Apoptotic Protein BCL2 in Prostate Cancer El-Sawy ER, El-Shahid ZA, Soliman AAF, Nassrallah A, Abdelwahab AB, Kirsch G, Abdelmegeed H. Molecules. 2022 Dec 23;28(1):109.
• Bioinformatics and In silico approaches to identify novel biomarkers and key pathways for cancers that are linked to the progression of female infertility: A comprehensive approach for drug discovery Hossain MA, Sohel M, Rahman MH, Hasan MI, Khan MS, Amin MA, Islam MZ, Peng S. PLoS One. 2023 Jan 6;18(1):e0265746.
• Design, synthetic approach, in silico molecular docking and antibacterial activity of quinazolin-2,4-dione hybrids bearing bioactive scaffolds Abdelmonsef AH, Omar M, Rashdan HRM, Taha MM, Abobakr AM. RSC Adv. 2022 Dec 21;13(1):292-308.
• Cluster-based text mining for extracting drug candidates for the prevention of COVID-19 from the biomedical literature Supianto AA, Nurdiansyah R, Weng CW, Zilvan V, Yuwana RS, Arisal A, Pardede HF, Lee MM, Huang CH, Ng KL. J Taibah Univ Med Sci. 2023 Jan 4. doi: 10.1016/j.jtumed.2022.12.015.
• The integrative bioinformatics approaches to predict the xanthohumol as anti-breast cancer molecule: Targeting cancer cells signaling PI3K and AKT kinase pathway Gupta KK, Sharma KK, Chandra H, Panwar H, Bhardwaj N, Altwaijry NA, Alsfouk AA, Dlamini Z, Afzal O, Altamimi ASA, Khan S, Mishra AP. Front Oncol. 2022 Dec 15;12:950835.

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