Publications Using PyRx

The following are publications where PyRx has been mentioned. PyRx is also cited in patent applications. Thank you all for using PyRx!

• Evolutionary History and Distribution Analysis of Rhamnosyltransferases in the Fungal Kingdom Chávez-Santiago JO, López-Ramírez LA, Pérez-García LA, Martínez-Duncker I, Franco B, Padilla-Guerrero IE, Olmedo-Monfil V, Gutiérrez-Corona JF, Niño-Vega GA, Ramírez-Prado JH, Mora-Montes HM. J Fungi (Basel). 2025 Jul 15;11(7):524.
• Modulation of NF-κB pathway in cancer therapy by sodium butyrate and Isoproterenol Singhal K, Malya, Verma H, Bharti B. Mol Biol Rep. 2025 Sep 22;52(1):938.
• Converging XGboost Machine Learning and Molecular Docking Strategies to Identify Attractants for Ceratitis capitata: Molecular Characterization and Database Curation of Natural Ligands for In Vitro/In Vivo Tests Alencar Filho EB, Guimarães RP, Santos VC, Bispo ABP, Paranhos BAG, Aquino NC, Nascimento R, Oliveira Neto R. Arch Insect Biochem Physiol. 2025 Sep;120(1):e70095.
• Phytochemical and Bioactivity Profiling of Unconventional Food Plant, Boehmeria caudata Leaves: FT-IR, GC-MS, Experimental, and In Silico Investigation Ali ML, Jaber MA, Hasan Z, Proma NM, Hoque N, Tipu MTR, Ahamed KU, Akter B, Khanam BH, Hossain MK. Food Sci Nutr. 2025 Sep 14;13(9):e70953.
• Integrative In Silico and Experimental Characterization of Endolysin LysPALS22: Structural Diversity, Ligand Binding Affinity, and Heterologous Expression Nawaz N, Nawaz S, Hussain A, Anayat M, Wen S, Wang F. Int J Mol Sci. 2025 Sep 3;26(17):8579.
• Using systems biology and drug repositioning approaches to discover FDA-approved drugs candidates for endometriosis treatment Sanami S, Aghaamoo S, Ahmad S, Fazli A, Mansouri B, Nobre Oliveira JI, Rahmanian M. PLoS One. 2025 Sep 12;20(9):e0330841.
• Identification of silibinin and isotretinoin as potent up-regulators of sFRP4 (Wnt antagonist): In silico prediction and in vitro validation in breast cancer Ramzan R, Bukhari SA, Rasul A. PLoS One. 2025 Sep 8;20(9):e0331735.
• Unveiling the mechanism of Pogostemon cablin (Blanco) Benth in treating heat illnesses via network pharmacology and molecular simulation Li X, Jiang S, Li H, Li S, Hu Y. PLoS One. 2025 Sep 8;20(9):e0331401.
• Repurposing of Anti-Infectives for the Management of Onchocerciasis Using Machine Learning and Protein Docking Studies Tetteh C, Andoh Mensah A, Ampomah B, Oppong MB, Lartey M, Donkor PO, Opuni KF, Adutwum LA. Bioinform Biol Insights. 2025 Sep 4;19:11779322251368252.
• The structural basis of aldo-keto reductase 1C3 inhibition by 17α-picolyl and 17(E)-picolinylidene androstane derivatives Plavša-Puž JJ, Brynda J, Ajduković JJ, Bekić S, Ćelić A, Řezáčová P, Škerlová J, Petri E. J Enzyme Inhib Med Chem. 2025 Dec;40(1):2551979.
• Computational prediction of high-risk non-synonymous SNPs in human ApoE and their structural impact on amyloid-β interaction in Alzheimer’s disease pathogenesis Hossain MM, Adhikari J, Dutta A, Khandaker A, Islam S, Rahman MM, Shibly AZ. PLoS One. 2025 Sep 2;20(9):e0331339.
• Antidermatophytic activity of Curcuma longa against Trichophyton spp.: compound identification and molecular docking to lanosterol 14α-demethylase Rahman ABZN, Patwary MF, Ahmed S, Hossen M, Hossain MH, Islam MS, Rahman R, Dutta S, Sultana KF, Hossain MS, Ahmed F, Dhar SB. BMC Complement Med Ther. 2025 Sep 1;25(1):321.
• From Hue to Health: Exploring the Therapeutic Potential of Plant-Pigment-Enriched Extracts El-Demerdash AS, Sehim AE, Altamimi A, Henidi H, Mahran Y, Dawwam GE. Microorganisms. 2025 Aug 4;13(8):1818.
• Identification of potent antibacterial inhibitors targeting methyltransferase Mtr1/TrmD in Haemophilus influenzae via molecular dynamics simulations Almawash S, Alharthi S. PLoS One. 2025 Aug 28;20(8):e0328497.
• Molecular docking and MD simulation approach to identify potential phytochemical lead molecule against triple negative breast cancer Sankaranarayanan P, G DJD, Pa A, Manikandan M, Ghosh A. F1000Res. 2025 Mar 18;13:1271.
• Licoisoflavone B and glabridin from Glycyrrhiza glabra as potent nucleoprotein antagonists of Lassa virus: insights from molecular docking, dynamics simulation, PCA, and DFT studies Faisal Ahmed S, Masudur Rahman Munna M, Hossain Ahmed M, Mostafizur Rahman M, Islam M, Bristy EM. J Genet Eng Biotechnol. 2025 Sep;23(3):100544.
• Integrated in vitro, microarray, and network pharmacology analysis reveals the multi-target anti-diabetic potential of Vigna unguiculata Sardar H, Noor F, Shah SMM, Khan AU, Al-Otaibi JS, Hadi F, Daglia M, Khan H. Drug Target Insights. 2025 Aug 21;19:71-90.
• Enhanced Solubility and Rapid Delivery of Vitamin D3 via Captisol® (β-Cyclodextrin Sulfobutyl Ether) Inclusion Complex in Mouth-Dissolving Films Haider SEB, Desai S, Shahiwala AF. Adv Pharmacol Pharm Sci. 2025 Aug 18;2025:7621311.
• Elucidating the Neuroprotective Mechanism of 5,7-Dimethoxyflavone and 5,7′,4′-Trimethoxyflavone Through In Silico Target Prediction and in Memory-Impaired Mice Mohamed Yusof NIS, Ramasamy K, Mohd Fauzi F. Neurochem Res. 2025 Aug 21;50(5):274.
• An In Silico Investigation of Brazilian Green Propolis Extracts as Potential Treatment for COVID-19 Santos VR, Alvarenga de Carvalho Oliveira J, Melo de Abreu Vieira P, de Oliveira Machado V, Andrade ÂL. ACS Omega. 2025 Aug 5;10(32):35651-35665.
• Kaempferol alleviates cypermethrin induced reproductive toxicity in rats via Nrf2-mediated antioxidant and apoptotic regulation with histopathological evidence: in vivo and in silico study Kabeer F, Anjum S, Behan AA, Usman M, Khan NY, Azeem M, Din HMU, Arshad MA, Nazir S, Cheng S, Buzdar JA. J Mol Histol. 2025 Aug 23;56(5):278.
• Harnessing subtractive genomics for drug target identification in Streptococcus agalactiae serotype v (atcc baa-611 / 2603 v/r) strain: An in-silico approach Chowdhury ARK, Tithi FY, Bhuiyan NZ, Ishita AF, Sohel MMH. PLoS One. 2025 Aug 21;20(8):e0319368.
• Targeting invasion-associated proteins PfSUB2 and PfTRAMP in Plasmodium falciparum: identification of potential inhibitors via molecular docking Okafor EO, Bella-Omunagbe M, Elugbadebo T, Dokunmu TM, Adebiyi E. BMC Infect Dis. 2025 Aug 19;25(1):1038.
• Guanine derivatives as promising candidates for the development of purine-based antimalarial drugs Tashie W, de Koning HP, Duah-Quashie NO, Quashie NB. Front Parasitol. 2025 Jul 30;4:1634209.
• Substituted 1,4-naphthoquinones for potential anticancer therapeutics: In vitro cytotoxic effects and QSAR-guided design of new analogs Prachayasittikul V, Mandi P, Pingaew R, Prachayasittikul S, Ruchirawat S, Prachayasittikul V. Comput Struct Biotechnol J. 2025 Jul 25;27:3492-3509.
• Structure based in silico screening of natural Vitamin D analogs for targeted and safer treatment of resistant multiple sclerosis Lohani M, Khamjan NA, Dar SA, Aqil F, Khan S, Jawed A, Beigh S, Singh T, Ahmad I. Sci Rep. 2025 Aug 11;15(1):29321.
• Metabolomic profiling of Bacillus velezensis B13 and unveiling its antagonistic potential for the sustainable management of rice sheath blight Naveena S, Gopalakrishnan C, Logeshwari R, Raveendran M, Pushpam R, Lakshmidevi P. Front Plant Sci. 2025 Jul 25;16:1554867.
• New insights on Drug’s design against candidiasis on the fructose biphosphate aldolase (Fba1) and the pyruvate kinase (Pk) of Candida glabrata Maqueda-Cabrera EE, Castillo-Baltazar A, Vázquez-López NA, Almanza-Villegas M, Ramírez-Apan MT, Ortega-Alfaro MC, López-Cortés JG, Moreno A, Cuéllar-Cruz M. Biochem Biophys Rep. 2025 Jul 25;43:102175.
• Unveiling the cytotoxicity of Red Sea Moorena producens via LC-QTOF-MS/MS chemical profiling, network pharmacology, and molecular docking Abdelhady EM, Khalil MNA, Rabeh MA, Alshehri SA, Sabry O, Hashem MM. Pharm Biol. 2025 Dec;63(1):549-566.
• In silico exploration of anticancer plant phytochemicals for EGFR-targeted lung cancer therapy Dipa CD, Hossain S, Chy MMK, Rahman MSF, Kayes T, Easha AM, Moin AT, Vakare SN, Patil RB, Sarkar BK. Sci Rep. 2025 Jul 30;15(1):27809.
• Flipping the Target: Evaluating Natural LDHA Inhibitors for Selective LDHB Modulation El Khoury A, Papaneophytou C. Molecules. 2025 Jul 10;30(14):2923.
• Supercomputing Multi-Ligand Modeling, Simulation, Wavelet Analysis and Surface Plasmon Resonance to Develop Novel Combination Drugs: A Case Study of Arbidol and Baicalein Against Main Protease of SARS-CoV-2 Li H, Su H, Komori A, Yang S, Luo H, Yang AWH, Sun X, Li H, Hung A, Zhao X. Pharmaceuticals (Basel). 2025 Jul 17;18(7):1054.
• Synthesis, Biological Evaluation, and In Silico Characterization of Novel Imidazothiadiazole-Chalcone Hybrids as Multi-Target Enzyme Inhibitors Alici H, Topuz S, Demir K, Taslimi P, Tahtaci H. Pharmaceuticals (Basel). 2025 Jun 26;18(7):962.
• In Silico Evaluation of Quinolone-Triazole and Conazole-Triazole Hybrids as Promising Antimicrobial and Anticancer Agents Suha HN, Almatarneh MH, Poirier RA, Uddin KM. Int J Mol Sci. 2025 Jul 14;26(14):6752.
• Integrated in silico identification of cholinesterase inhibitors from Nyctanthes arbor-tristis Jamal QMS, Alharbi AH, Ahmad V, Ahmad K. PLoS One. 2025 Jul 23;20(7):e0328457.
• Tapping the untapped: type II L-asparaginase from marine crustacean-derived Chryseomicrobium amylolyticum as a potential bio better for blood cancer therapy Lailaja VP, Sumithra TG, Sharma SRK, Mohammed MA, Sivan U, Anusree VN. Sci Rep. 2025 Jul 23;15(1):26759.
• Therapeutic exploration of novel reactive oxygen species-mediated anti-cancer mechanism by modulating electron transfer in respiratory complex III Hagras MA, Jager T. Med Oncol. 2025 Jul 22;42(8):366.
• Deciphering the differential impact of CDK4 mutations on abemaciclib binding in oral squamous cell carcinoma: a precision medicine approach Huang Y, Zhang M, Ni Y. Ir J Med Sci. 2025 Jul 21. doi: 10.1007/s11845-025-03994-5.
• New quinazoline-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazines as inhibitors of EGFR: synthesis, anti-breast cancer evaluation and in silico studies Bandgar MD, Peddapelli S, Kapavarapu R, Boruwa J, Kavela S, Narsimha S. RSC Med Chem. 2025 Jul 18. doi: 10.1039/d5md00103j.
• N‑Alkylated 5,5-Diphenylhydantoin Derivatives: Synthesis, X‑ray, Spectroscopic Characterization, Hirshfeld Surface Analysis, DFT, Molecular Docking, Molecular Dynamics Simulations, and Cholesterol Oxidase Binding Affinity Estimation Lamssane H, Haoudi A, Thiruvalluvar AA, Hökelek T, Varadharajan V, Chakroune S, Rodi YK, Mazzah A, Mague JT, Alanazi MM, El Monfalouti H, Sebbar NK. ACS Omega. 2025 Jul 7;10(27):29267-29284.
• Integrative in silico and Petra/Osiris/Molinspiration (POM) analysis of baicalein: identification of therapeutically relevant pharmacophores against keloid pathology Mishra AP, Tangsumranjit A, Nigam M, Chandra H, Almalki FA, Hadda TB, Waranuch N. Drug Target Insights. 2025 Jul 16;19:49-58.
• Metabolic profiling and antimicrobial activity of Bistorta amplexicaulis D. don by in-vitro implicated through computational studies Javid H, Yousuf U, Ul Qadir R, Magray JA, Wani BA, Islam T, Nawchoo IA, Gulzar S. Front Pharmacol. 2025 Jul 1;16:1575727.
• ENT-1-Targeted Polymersomes to Enhance the Efficacy of Methotrexate in Choriocarcinoma Treatment Mamnoon B, Mesquita Souza AP, Korzun T, Baldwin MK, Sharma KS, Taratula O, Goo YT, Singh P, Grigoriev V, Lakhanpal A, Taratula OR. Small Sci. 2025 Jan 28;5(7):2400361.
• Unveiling the Therapeutic Potential of Piper chaba Hunter: Computational Approaches Shed Light on Targeting Proteins in Alzheimer’s Disease Rahi MS, Rahman MS, Meem RI, Shimul MEK, Farnaj N, Kabir MH, Ahmed FF, Parvez MAK, Huq MA, Kabir T, Harrath AH, Hasan M, Rahman MA. Biomed Res Int. 2025 Jul 7;2025:8892801.
• “Heptadecanol” a phytochemical multi-target inhibitor of SMYD3 & GFPT2 proteins in non-small cell lung cancer: an in-silico & in-vitro investigation Ravi L, Jain P, K AK, M JK, Panda M, S H, Kareem MA, Sai KSY, Fathima A, Jensha V, Rai AA, Faizal HA, S R S, Ajith A, Yesudas D, S V, S V, Shetty R, Jha A, Janaki GS, George VH, Nithaniyal S, Kesavan MP, A SA, A SN. J Comput Aided Mol Des. 2025 Jul 14;39(1):49.
• Integrative bioinformatics and machine learning approaches reveal oxidative stress and glucose metabolism related genes as therapeutic targets and drug candidates in Alzheimer’s disease Noor F, Aslam S, Piras IS, Tremblay C, Beach TG, Serrano GE. Front Immunol. 2025 Jun 26;16:1572468.
• In silico identification of promising PD-L1 inhibitors from selected indian medicinal plants for treatment of triple negative breast cancer Ahmed SF, Hossain MS, Mondal A, Shahariar M, Sumya SA, Rizu NS, Barsha LHJ. PLoS One. 2025 Jul 10;20(7):e0327475.
• Exploration of effective pharmacological inhibitors for NS5 protein through computational approach: A strategy to combat the neglected Kyasanur forest disease virus Achappa S, Aldabaan NA, Alasmary M, Shaikh IA, Mahnashi MH, Desai SV, Muddapur UM, Khan AA, Mannasaheb BA. PLoS One. 2025 Jul 10;20(7):e0325613.
• A momentous progress update: epidermal growth factor receptor inhibitors as viable agents for combating cancer Jangra N, Sharma B, Kumar D, Kapoor A. RSC Med Chem. 2025 Jul 7. doi: 10.1039/d4md00799a.
• Integrated bioinformatics analysis identifies CHAD association with osteoporosis and in vitro chondrogenic effects of Wogonin Lan KF, Su WH, Zhong Y, Wu Y, Ye S, He D, Lai Y, Wang CCN, Mo A. Sci Rep. 2025 Jul 7;15(1):24262.
• Targeting tryparedoxin-dependent peroxidase (TXNPx) enzyme to identify repurposing drug candidates from FDA-approved drugs and natural products using virtual screening, ADME/Tox and MD simulations Shorog E, Yasmin S, Mansuri R, Raj A, Dar MO, Ashique S, Jamal QMS, Alharbi AH, Wani MA, Ansari MY. Biochem Biophys Rep. 2025 Jun 20;43:102096.
• In evolution’s unending race: ancestral STING sensors in Salmo salar mediate intracellular bacterial detection and programmed cell death through evolutionarily conserved pathways Yañez AJ, Beltrán JF, Barrientos CA, Soto-Rauch G, Aguilar M, Isla A, Flores-Martin SN, Yañez FT, Yuivar Y, Ojeda A, Almendras F, Bustos P, Mancilla M. Front Immunol. 2025 Jun 18;16:1570871.
• An in silico evaluation of lorlatinib as a potential therapy for novel amino acid substitutions in the tyrosine kinase domain of the ALK protein associated with cancer Zapata Dongo RJ, Poterico JA, Fontana D, Mologni L, Alvarez-Chacon C, Rojas-Armas J, Calla J. Front Pharmacol. 2025 Jun 18;16:1605314.
• Synthesis of novel trans-2,3-dihydrofuran-pyrazole conjugates through molecular hybridization: molecular docking insights and evaluation of anti-inflammatory and anti-malarial activities Kumari G, Rani P, Dhillon S, Chahal M, Kumar B, Devi J, Aneja DK, Kinger M. BMC Chem. 2025 Jul 2;19(1):179.
• Harnessing animal model and computational experiments to discover antidiabetic compounds in Ficus racemosa Chowdhury ZM, Bhattacharjee A, Ahammad I, Hasan MK, Ahmed I, Hosen MB, Das KC, Keya CA, Salimullah M. BMC Complement Med Ther. 2025 Jul 2;25(1):215.
• Harnessing animal model and computational experiments to discover antidiabetic compounds in Ficus racemosa Chowdhury ZM, Bhattacharjee A, Ahammad I, Hasan MK, Ahmed I, Hosen MB, Das KC, Keya CA, Salimullah M. BMC Complement Med Ther. 2025 Jul 2;25(1):215.
• Genome-wide identification and in-silico characterization of phytopathogenic Taf14 gene in Fusarium oxysporum fungus, and fungicide repurposing Naim MD, Imtiaj A, Mollah MNH. PLoS One. 2025 Jul 2;20(7):e0326632.
• Exploring the potential role of GyrA inhibiting quinoline analog: an in silico study Ghosh S, Ramaiah S. Sci Rep. 2025 Jul 2;15(1):23136.
• Drug Repurposing for Targeting ISL LIM Homeobox 2 in Treatment of Endometriosis: A Computational Study Mahdian S, Favaedi R, Mikaeeli G, Moini A, Shahhoseini M. Int J Fertil Steril. 2025 May 14;19(3):277-283.
• DFT-Based Elucidation and Evaluation of Selenium-Modified Tacrine Derivatives: Theoretical and Physicochemical Insights for Alzheimer’s Disease Therapy Morais RB, Sacramento MD, Scimmi C, Lourenço DA, Kremer FS, Savegnago L, Alves D. Molecules. 2025 Jun 11;30(12):2553.
• Overcoming Clusterin-Induced Chemoresistance in Cancer: A Computational Study Using a Fragment-Based Drug Discovery Approach Caro EJGV, Gomez MC, Tsai PW, Tayo LL. Biology (Basel). 2025 May 30;14(6):639.
• Novel and efficient synthesis of 5-chloro-6-methoxy-3-(2-((1-(aryl)-1H-1,2,3-triazol-4-yl)methoxy)ethyl)benzo[d]isoxazole derivatives as new α-glucosidase inhibitors Mudireddy RR, Gundla R, Koraboina CP, Velavalapalli VM, Sarma Dhulipalla VV, Burle GS, Jonnalagadda SB, Katari NK. Biochem Biophys Rep. 2025 Jun 5;43:102074.
• In Silico molecular docking and molecular dynamic simulation of transferrin coated Phenytoin loaded SLNs with molecular targets of epilepsy Zeb A, Ali H, Khan JZ, Shah FA, Alattar A, Alanazi FE. PLoS One. 2025 Jun 20;20(6):e0325772.
• Phenyltriazole-based sulfonamides: novel dual-target agents against MRSA biofilms and resistant pathogens Hussien A, Musa A, Nour El-Din HT, Helal AM, Nagy YI, Ezzat HG, Attia AS, Mayhoub AS, Shalaby K, Parambi DGT, Elsebaie MM. RSC Adv. 2025 Jun 17;15(22):17186-17202.
• In Silico Bioprospection of Daniellia oliveri-Based Products as Quorum Sensing Modulators of Escherichia coli SdiA Dweba Y, Eleojo Aruwa C, Sabiu S. Biochem Res Int. 2025 Jun 9;2025:7191508.
• In-silico identification of novel inhibitors of human androgen receptors and prostrate-specific membrane antigen: a comprehensive target-based molecular docking, molecular dynamics simulation, and ADME-toxicity studies Osideko AO, Adedotun IO, Abdul-Hammed M, Badmos ST. In Silico Pharmacol. 2025 Jun 13;13(2):88.
• In-silico identification of novel inhibitors of human androgen receptors and prostrate-specific membrane antigen: a comprehensive target-based molecular docking, molecular dynamics simulation, and ADME-toxicity studies Osideko AO, Adedotun IO, Abdul-Hammed M, Badmos ST. In Silico Pharmacol. 2025 Jun 13;13(2):88.
• Neuraminidase as a novel therapeutic management strategy for Alzheimer’s disease: evidenced through molecular docking, molecular dynamic simulation and gene expression analysis Alzarea SI, Alsaidan OA, Alhassan HH, Alzarea AI, Alsahli TG, Alharbi M, Afzal M, Sadiq Mantargi MJ. Front Chem. 2025 May 30;13:1574702.
• Canthaxanthin downregulates EGFR in NSCLC: network pharmacology, molecular docking, dynamics simulations, ADMET, and in-vitro analysis Pant J, Mittal P, Singh L, Marwah H. Mol Divers. 2025 Jun 14. doi: 10.1007/s11030-025-11246-y.
• Discovery of novel compound IGYZT01060 for inhibition of IRAK-4 enzyme for the treatment of sepsis Shrivastava D, Gupta LK, Yerrapureddy AR, Nune Satya SK. Biotechnol Lett. 2025 Jun 14;47(3):62.
• Tolypothrix Strains (Cyanobacteria) as a Source of Bioactive Compounds with Anticancer, Antioxidant and Anti-Inflammatory Activity Teneva I, Batsalova T, Moten D, Petkova Z, Teneva O, Angelova-Romova M, Antova G, Dzhambazov B. Int J Mol Sci. 2025 May 26;26(11):5086.
• Dynamics understanding of novel solvated drug molecules against emerging Burkholderia Cepacia infections in immunocompromised patients Ahmad S, Ahmad F, Abideen SA, Khan K, Irfan M, Siddique F, Albekairi NA, Alshammari AM, Wei DQ. Results Chem. 2025 May:15.
• Orthogonal replication with optogenetic selection evolves yeast JEN1 into a mevalonate transporter Wegner SA, Jiang V, Cortez JD, Avalos JL. Mol Syst Biol. 2025 Jun 11. doi: 10.1038/s44320-025-00113-5.
• Network pharmacology and molecular dynamics simulation reveal antineoplastic potential of Antarctic sponge-derived suberitenones Bhowmik P, Mallick R, Duttaroy AK. Front Chem. 2025 May 27;13:1545834.
• In silico analysis of quorum sensing modulators: Insights into molecular docking and dynamics and potential therapeutic applications Alisaac A. PLoS One. 2025 Jun 9;20(6):e0325830.
• Anti-Tyrosinase and Radical Scavenging Activities of Selected Cassipourea Plants and Isolated 7-Methoxygeranin A: Traditional Use as Skin Lighteners Mpofana N, Paulse M, Yalo M, Dlova NC, Hussein A, Lanrewaju AA, Lukman HY, Aribisala JO, Rautenbach F, Marnewick JL, Sabiu S. J Exp Pharmacol. 2025 May 31;17:287-306.
• Introducing New Inhibitors of PAICS, a De Novo Purine Biosynthesis Enzyme, through Structure-Based Virtual Screening Chamani R, Darvand Araghi MH. Iran J Biotechnol. 2025 Jan 1;23(1):e3935.
• The Allosteric Inhibitor Pentachloropseudilin Inhibits Myosin 1C ATPase Activity and Recapitulates Retinitis Pigmentosa Phenotypes in Mice Radhakrishnan R, Martin R, Monsanto RDC, Lor A, Gruesen A, Leung M, Roehrich H, Keskin-Yilmaz N, Cureoglu S, Tsuprun V, van Kuijk FJ, Rohrer B, Knölker HJ, Lobo GP. ACS Omega. 2025 May 12;10(20):20817-20829.
• Inhibition of RPA32 and Cytotoxic Effects of the Carnivorous Plant Sarracenia purpurea Root Extract in Non-Small-Cell Lung Cancer Cells Chang KT, Chen YC, Lien Y, Huang YH, Huang CY. Plants (Basel). 2025 May 9;14(10):1426.
• In-silico evaluation of Azadirachta indica-derived Daucosterol against key viral proteins of Ebolavirus using ML and MD simulations approach Joshi T, Priyamvada P, Mathpal S, Sriram S, Madaan S, Ramaiah S, Anbarasu A. J Biol Phys. 2025 May 26;51(1):17.
• Innovative Silica-Supported Acid Catalyst for Sustainable Synthesis of Bioactive Pyrazoles: Insights into Mechanisms and Applications Aslam A, Uzma, Al Hoqani UH, Parveen M, Azmi SNH, Alam M. ACS Omega. 2025 May 8;10(19):19750-19763.
• Computational drug discovery of potential 5α-reductase phytochemical inhibitors and hair growth promotion using in silico techniques Hasannejad-Asl B, Pooresmaeil F, Azadi S, Najafi A, Esmaeili A, Bagheri-Mohammadi S, Kazemi B. Front Bioinform. 2025 May 6;5:1570101.
• In silico drug repurposing for potential HPV-induced skin wart treatment – A comparative transcriptome analysis Kashani N, Sabbaghian A, Ahmadi K, Aalikhani M. J Genet Eng Biotechnol. 2025 Jun;23(2):100485.
• Virtual screening and identification of potent phytoconstituents from Acorus calamus L. as inhibitors of Monkeypox virus infection Lakhani S, Rojmala JV, Chotai NM, Waghela BN, Thakor P. J Genet Eng Biotechnol. 2025 Jun;23(2):100487.
• In-silico analysis of deleterious non-synonymous SNPs in the human AVPR1a gene linked to autism Jibon MDK, Islam MA, Hosen ME, Faruqe MO, Zaman R, Acharjee UK, Sikdar B, Tiruneh YK, Khalekuzzaman M, Jawi M, Zaki MEA. BMC Genomics. 2025 May 15;26(1):492.
• Synthesis, In-Silico Molecular Docking Studies, and In-Vitro Antimicrobial Evaluation of Isatin Scaffolds bearing 1, 2, 3-Triazoles using Click Chemistry Anand R, Yadav N, Mudgal D, Jindal S, Sengupta S, Kumar D, Singh J, Panday NK, Mishra V. Indian J Microbiol. 2025 Mar;65(1):405-423.
• Computational drug discovery of phytochemical alkaloids targeting the NACHT/PYD domain in the NLRP3 inflammasome Singh N, Sharma P, Pal MK, Kahera R, Badoni H, Pant K, Sharma N, Bhist B. Sci Rep. 2025 May 14;15(1):16677.
• In silico analysis to explore the therapeutic potential of propolis-derived small molecules as matriptase inhibitors to suppress breast cancer growth and metastasis Azmi MB, Yu H, Sohail A, Asif U, Ahmed SDH, Qureshi SA, Abdalla M. PLoS One. 2025 May 14;20(5):e0321687.
• Anticancer Potential of Cymbopogon citratus L. Essential Oil: In Vitro and In Silico Insights into Mitochondrial Dysfunction and Cytotoxicity in Cancer Cells Maksimović T, Minda D, Șoica C, Mioc A, Mioc M, Colibășanu D, Lukinich-Gruia AT, Pricop MA, Jianu C, Gogulescu A. Plants (Basel). 2025 Apr 29;14(9):1341.
• Computer-Aided Discovery of Natural Compounds Targeting the ADAR2 dsRBD2-RNA Interface and Computational Modeling of Full-Length ADAR2 Protein Structure Ashley CN, Broni E, Pena-Martinez M, Wood CM, Kwofie SK, Miller WA 3rd. Int J Mol Sci. 2025 Apr 25;26(9):4075.
• Modeling the functionalized genistein-hyoscyamine derivatives Abd-ElSalam R, Khaled NA, Ibrahim MA. Sci Rep. 2025 May 13;15(1):16662.
• Facile phyto-mediated synthesis of ternary CuO/Mn3O4/ZnO nanocomposite using Nigella Sativa seeds extract: characterization,antimicrobial, and biomedical evaluations El-Moslamy SH, El-Maradny YA, El-Sayed MH, El-Sakhawy MA, El-Fakharany EM. Sci Rep. 2025 May 8;15(1):16139.
• Alendronate repositioning as potential anti-parasitic agent targeting Trichinella spiralis inorganic pyrophosphatase, in vitro supported molecular docking and molecular dynamics simulation study Hanafy MA, Nassar DA, Zahran FM, Mohammed MMD. BMC Chem. 2025 May 6;19(1):119.
• Discovery of novel DdlA inhibitors in multidrug-resistant Pseudomonas aeruginosa using virtual screening, molecular docking, and dynamics simulations Aldakheel FM, Alduraywish SA. Sci Rep. 2025 May 1;15(1):15290.
• Computational identification of potential natural terpenoid inhibitors of MDM2 for breast cancer therapy: molecular docking, molecular dynamics simulation, and ADMET analysis Azme E, Hasan MM, Ali ML, Alam R, Hoque N, Noushin F, Kabir MF, Islam A, Nipun TS, Hossen SMM, Chung H. Front Chem. 2025 Apr 16;13:1527008.
• Computational Drug Repurposing Screening Targeting Profibrotic Cytokine in Acute Respiratory Distress Syndrome Mao Y, Xu W, Chen L, Liao H. Cell Biochem Biophys. 2025 Apr 30. doi: 10.1007/s12013-025-01762-x.
• Profiling and cheminformatics bioprospection of curcurbitacin I and momordin Ic from Momordica balsamina on α-amylase and α-glucosidase Jaichand V, Lanrewaju AA, Baijnath H, Sabiu S, Mohanlall V. J Enzyme Inhib Med Chem. 2025 Dec;40(1):2492706.
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• Unveiling the apoptotic potential of antioxidant-rich Bangladeshi medicinal plant extractives and computational modeling to identify antitumor compounds Haque MU, Alam AK, Islam Shovon MT, Sujon KM, Hasan Maruf MM, Kabir SR, Faisal Hoque KM, Reza MA. Heliyon. 2024 Oct 2;10(20):e38885.
• Anti colorectal cancer activity and in silico studies of novel pyridine nortopsentin analog as cyclin dependent kinase 6 inhibitor Abdelmegeed H, Abo-Salem HM, Zayed EM, El-Sawy ER. Sci Rep. 2024 Nov 1;14(1):26327.
• Surface plasmon resonance, molecular docking, and molecular dynamics simulation studies of lysozyme interaction with tannic acid Türkoğlu EA, Taştekil I, Özbek Sarica P. Food Sci Nutr. 2024 Jul 22;12(10):7392-7404.
• Oxidative Stress, Inflammation, and Altered Lymphocyte E-NTPDase Are Implicated in Acute Dyslipidemia in Rats: Protective Role of Arbutin Alruhaimi RS, Hussein OE, Alnasser SM, Germoush MO, Alotaibi M, Hassanein EHM, El Mohtadi M, Mahmoud AM. Pharmaceuticals (Basel). 2024 Oct 8;17(10):1343.
• In Silico Identification of Potential Inhibitors of SARS-CoV-2 Main Protease (Mpro) Hernández-Serda MA, Vázquez-Valadez VH, Aguirre-Vidal P, Markarian NM, Medina-Franco JL, Cardenas-Granados LA, Alarcón-López AY, Martínez-Soriano PA, Velázquez-Sánchez AM, Falfán-Valencia RE, Angeles E, Abrahamyan L. Pathogens. 2024 Oct 11;13(10):887.
• Quercetin as a Modulator of PTPN22 Phosphomonoesterase Activity: A Biochemical and Computational Evaluation Sulyman AO, Yusuf TNA, Aribisala JO, Ibrahim KS, Ajani EO, Ajiboye AT, Sabiu S, Singh K. Curr Issues Mol Biol. 2024 Oct 3;46(10):11156-11175.
• Screening Antioxidant Components in Yiwei Decoction Using Spectrum-Effect Relationship and Network Pharmacology Zhang L, Zhu W. J Anal Methods Chem. 2024 Oct 16;2024:5514265.
• Molecular insights and inhibitory dynamics of flavonoids in targeting Pim-1 kinase for cancer therapy Alhadrami HA, Sayed AM, Hassan HM, Alhadrami AH, Rateb ME. Front Pharmacol. 2024 Oct 7;15:1440958.
• Synthesis and biological evaluation of novel D-ring fused steroidal N(2)-substituted-1,2,3-triazoles Tenjović B, Bekić S, Ćelić A, Petri E, Scholda J, Kopp F, Sakač M, Nikolić A. RSC Med Chem. 2024 Oct 18. doi: 10.1039/d4md00297k.
• Network analysis and molecular modeling studies of pinocembrin a bioactive phytochemical of Dodonaea viscosa against Parkinson’s disease Priya M, Zochedh A, Mohan YS, Chandran K, Arumugam K, Sultan AB. In Silico Pharmacol. 2024 Oct 10;12(2):91.
• Synthesis of designed new 1,3,4-oxadiazole functionalized pyrano [2,3-f] chromene derivatives and their antimicrobial activities Alatawi K, Qarah AF, Alharbi H, Alisaac A, Abualnaja MM, Attar RMS, Alsoliemy A, El-Metwaly NM. Heliyon. 2024 Sep 25;10(19):e38294.
• Fructose-1,6-bisphosphate reverses hypotensive effect caused by L-kynurenine in Wistar male rats Catarina AV, Branchini G, Caceres RA, Fernandes RS, Costa BP, Machado KLG, Becker T, Ferreira LF, Rigatto K, de Oliveira JR, Nunes FB. Physiol Rep. 2024 Oct;12(19):e70033.

See also Older Publications Using PyRx.