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!

• Carpesium abrotanoides ethanol extract alleviates dextran sulfate sodium-induced ulcerative colitis by suppressing inflammation and apoptosis Kim A, Kim SY, Jo K, Son E, Kim CS, Kim DS, Hwang YH, Lee YM. Front Pharmacol. 2025 Sep 29;16:1672111.
• Exploring phytochemicals as potential pharmacological inhibitors for NS1 protein of Kyasanur forest disease virus using virtual screening, molecular docking, and molecular simulation approach Achappa S, Aldabaan NA, Shaikh IA, Mahnashi MH, Desai SV, Asmari M, Alasmary M, Muddapur UM, Mannasaheb BA, Khan AA. PeerJ. 2025 Oct 9;13:e19954.
• Structure-guided discovery and characterization of novel FLT3 inhibitors for acute myeloid leukemia treatment Budha B, Basu Choudhury G, Hossain MS, Acharya A. PLoS One. 2025 Oct 13;20(10):e0334415.
• Microbial prodigiosin shows broad-spectrum bioactivity confirmed by experimental and computational analyses Rafiq M, Huda NU, Hassan N, Ali H, Tawab A, Bashir R, Iqbal N, Rafaque Z, Ahmad F, Wang Y, Rauf W, Saqib A, Jawad I, Kang Y. Front Microbiol. 2025 Sep 24;16:1676959.
• Pantoea piersonii IIIF1SW-P2T triggers cytotoxicity through L-asparaginase-driven ammonium secretion and colonizes reproductive tract of Caenorhabditis elegans Hameed A, Young CC, Suchithra KV, Prabhu A, Dhanyashree HR, Shastry R. Sci Rep. 2025 Oct 9;15(1):35295.
• Molecular docking and pharmacokinetics of benzimidazole-based FtsZ inhibitors for tuberculosis Sonwane PN, Kumbhare MR. Sci Rep. 2025 Oct 9;15(1):35270.
• Innovative inhalable dry powder: nanoparticles loaded with Crizotinib for targeted lung cancer therapy Naureen F, Shah Y, Rehman MU, Fazli Nasir FN, Pirzada AS, Al-Otaibi JS, Daglia M, Khan H. BMC Cancer. 2025 Oct 7;25(1):1526.
• Computational identification of PTPRJ peptide targeting the Epstein Barr virus latent membrane protein 1 Salam DDA, San HS, Wezen XC. Sci Rep. 2025 Oct 7;15(1):34940.
• Exploring Nigella Sativa’s medicinal capacity against skin cancer pathways using network pharmacology and molecular docking Alamri AM, Assiri AA, Yousuf A, Khan NU. Sci Rep. 2025 Oct 3;15(1):34609.
• Identification of potential inhibitors of dihydrofolate reductase (DHFR) through blocking the folate biosynthetic pathway of Mycobacterium tuberculosis utilizing structure-based virtual screening Halder SK, Sultana A, Ahmad I, Rafi MO, Sultana I, Elma F, Ananna IJ, Patel H, Himel MK, Shil A. RSC Adv. 2025 Oct 1;15(43):36331-36343.
• Application of chemical similarity and bioisosteres to find allosteric inhibitors of type 2 lipid kinase γ Andola P, Pagag J, Naresh GKRS, Guruprasad L. Sci Rep. 2025 Sep 30;15(1):33890.
• Ambroxol mitigates cyclophosphamide-induced liver injury by suppressing TLR-4/NF-κB signaling and oxidative stress and upregulating cytoglobin, TXNRD1 and HMGB1 Alruhaimi RS, Hassanein EHM, Alnasser SM, Ahmeda AF, Althagafy HS, Abd El-Ghafar OAM, Mahmoud AM. World J Gastroenterol. 2025 Sep 21;31(35):108139.
• Correlation Between In Silico Docking/Simulation Results and In Vitro MAGL Inhibition Potency of Selected Triterpenes Masocha W, Khedr MA. Curr Issues Mol Biol. 2025 Aug 27;47(9):691.
• Optimizing Multi-Task Learning with Evolutionary Relatedness Metrics for Enhanced QSAR-Based Natural Product Activity Prediction Ramadhan D, Watanabe R, Mizuguchi K. ACS Omega. 2025 Sep 11;10(37):42776-42790.
• Evaluation of the pharmacological potential of Ganoderma lucidum against haemorrhagic and anticoagulant activities of Echis ocellatus venom Oyedara OO, Ajisebiola BS, Abioye OE, Fadare OA, Olatunji OA, Adeyemi FM, Enahoro MN, Popoola SF, Oluyide OO, Adeyemi ZA. BMC Biotechnol. 2025 Sep 26;25(1):105.
• Investigation of Analgesic, Anti-Inflammatory, and Thrombolytic Effects of Methanolic Extract and Its Fractions of Dischidia bengalensis: In Vitro and In Vivo Studies with In Silico Interventions Nahar A, Khandakar MJ, Mamun MJI, Rasel MH, Ihsan AB, Raj A, Ahmed S, Hossain MK, Hasan MR, Saito T. Molecules. 2025 Sep 12;30(18):3724.
• Integrated Analysis, Machine Learning, Molecular Docking and Dynamics of CDK1 Inhibitors in Epithelial Ovarian Cancer: A Multifaceted Approach Towards Targeted Therapy Masoudi M, Samadiafshar S, Azizi H, Skutella T. Int J Mol Sci. 2025 Sep 19;26(18):9168.
• Antimicrobial and Antibiofilm Activities of Some Antioxidant 3,4-Dihydroxyphenyl-Thiazole-Coumarin Hybrid Compounds: In Silico and In Vitro Evaluation Ungureanu D, Marc G, Duma MN, Tamaian R, Vodnar DC, Tiperciuc B, Moldovan C, Ionuț I, Stana A, Oniga O. Antibiotics (Basel). 2025 Sep 18;14(9):943.
• Effect of Tigecycline on the Homeostasis of Human Epidermal Melanocytes and Fibroblasts Rzepka Z, Karkoszka-Stanowska M, Marciniec K, Zdybel M, Pilawa B, Wrześniok D. Int J Mol Sci. 2025 Sep 13;26(18):8939.
• In silico approaches unveil the mechanism of action of Eclipta prostrata against acute myeloid leukemia Islam KMT, Islam MM, Habib JB, Sarker S, Ahmed A, Sohel M, Tabassum F, Sarker S, Al Ashik SA, Khanam R, Mahmud S. Sci Rep. 2025 Sep 26;15(1):33267.
• Evolutionary History and Distribution Analysis of Rhamnosyltransferases in the Fungal Kingdom Chávez-Santiago JO, López-Ramírez LA, Pérez-García LA, Martínez-Duncker I, Franco B, Padilla-Guerrero IE, Olmedo-Monfil V, Gutiérrez-Corona JF, Niño-Vega GA, Ramírez-Prado JH, Mora-Montes HM. J Fungi (Basel). 2025 Jul 15;11(7):524.
• Modulation of NF-κB pathway in cancer therapy by sodium butyrate and Isoproterenol Singhal K, Malya, Verma H, Bharti B. Mol Biol Rep. 2025 Sep 22;52(1):938.
• Converging XGboost Machine Learning and Molecular Docking Strategies to Identify Attractants for Ceratitis capitata: Molecular Characterization and Database Curation of Natural Ligands for In Vitro/In Vivo Tests Alencar Filho EB, Guimarães RP, Santos VC, Bispo ABP, Paranhos BAG, Aquino NC, Nascimento R, Oliveira Neto R. Arch Insect Biochem Physiol. 2025 Sep;120(1):e70095.
• Phytochemical and Bioactivity Profiling of Unconventional Food Plant, Boehmeria caudata Leaves: FT-IR, GC-MS, Experimental, and In Silico Investigation Ali ML, Jaber MA, Hasan Z, Proma NM, Hoque N, Tipu MTR, Ahamed KU, Akter B, Khanam BH, Hossain MK. Food Sci Nutr. 2025 Sep 14;13(9):e70953.
• Integrative In Silico and Experimental Characterization of Endolysin LysPALS22: Structural Diversity, Ligand Binding Affinity, and Heterologous Expression Nawaz N, Nawaz S, Hussain A, Anayat M, Wen S, Wang F. Int J Mol Sci. 2025 Sep 3;26(17):8579.
• Using systems biology and drug repositioning approaches to discover FDA-approved drugs candidates for endometriosis treatment Sanami S, Aghaamoo S, Ahmad S, Fazli A, Mansouri B, Nobre Oliveira JI, Rahmanian M. PLoS One. 2025 Sep 12;20(9):e0330841.
• Identification of silibinin and isotretinoin as potent up-regulators of sFRP4 (Wnt antagonist): In silico prediction and in vitro validation in breast cancer Ramzan R, Bukhari SA, Rasul A. PLoS One. 2025 Sep 8;20(9):e0331735.
• Unveiling the mechanism of Pogostemon cablin (Blanco) Benth in treating heat illnesses via network pharmacology and molecular simulation Li X, Jiang S, Li H, Li S, Hu Y. PLoS One. 2025 Sep 8;20(9):e0331401.
• Repurposing of Anti-Infectives for the Management of Onchocerciasis Using Machine Learning and Protein Docking Studies Tetteh C, Andoh Mensah A, Ampomah B, Oppong MB, Lartey M, Donkor PO, Opuni KF, Adutwum LA. Bioinform Biol Insights. 2025 Sep 4;19:11779322251368252.
• The structural basis of aldo-keto reductase 1C3 inhibition by 17α-picolyl and 17(E)-picolinylidene androstane derivatives Plavša-Puž JJ, Brynda J, Ajduković JJ, Bekić S, Ćelić A, Řezáčová P, Škerlová J, Petri E. J Enzyme Inhib Med Chem. 2025 Dec;40(1):2551979.
• Computational prediction of high-risk non-synonymous SNPs in human ApoE and their structural impact on amyloid-β interaction in Alzheimer’s disease pathogenesis Hossain MM, Adhikari J, Dutta A, Khandaker A, Islam S, Rahman MM, Shibly AZ. PLoS One. 2025 Sep 2;20(9):e0331339.
• Antidermatophytic activity of Curcuma longa against Trichophyton spp.: compound identification and molecular docking to lanosterol 14α-demethylase Rahman ABZN, Patwary MF, Ahmed S, Hossen M, Hossain MH, Islam MS, Rahman R, Dutta S, Sultana KF, Hossain MS, Ahmed F, Dhar SB. BMC Complement Med Ther. 2025 Sep 1;25(1):321.
• From Hue to Health: Exploring the Therapeutic Potential of Plant-Pigment-Enriched Extracts El-Demerdash AS, Sehim AE, Altamimi A, Henidi H, Mahran Y, Dawwam GE. Microorganisms. 2025 Aug 4;13(8):1818.
• Identification of potent antibacterial inhibitors targeting methyltransferase Mtr1/TrmD in Haemophilus influenzae via molecular dynamics simulations Almawash S, Alharthi S. PLoS One. 2025 Aug 28;20(8):e0328497.
• Molecular docking and MD simulation approach to identify potential phytochemical lead molecule against triple negative breast cancer Sankaranarayanan P, G DJD, Pa A, Manikandan M, Ghosh A. F1000Res. 2025 Mar 18;13:1271.
• Licoisoflavone B and glabridin from Glycyrrhiza glabra as potent nucleoprotein antagonists of Lassa virus: insights from molecular docking, dynamics simulation, PCA, and DFT studies Faisal Ahmed S, Masudur Rahman Munna M, Hossain Ahmed M, Mostafizur Rahman M, Islam M, Bristy EM. J Genet Eng Biotechnol. 2025 Sep;23(3):100544.
• Integrated in vitro, microarray, and network pharmacology analysis reveals the multi-target anti-diabetic potential of Vigna unguiculata Sardar H, Noor F, Shah SMM, Khan AU, Al-Otaibi JS, Hadi F, Daglia M, Khan H. Drug Target Insights. 2025 Aug 21;19:71-90.
• Enhanced Solubility and Rapid Delivery of Vitamin D3 via Captisol® (β-Cyclodextrin Sulfobutyl Ether) Inclusion Complex in Mouth-Dissolving Films Haider SEB, Desai S, Shahiwala AF. Adv Pharmacol Pharm Sci. 2025 Aug 18;2025:7621311.
• Elucidating the Neuroprotective Mechanism of 5,7-Dimethoxyflavone and 5,7′,4′-Trimethoxyflavone Through In Silico Target Prediction and in Memory-Impaired Mice Mohamed Yusof NIS, Ramasamy K, Mohd Fauzi F. Neurochem Res. 2025 Aug 21;50(5):274.
• An In Silico Investigation of Brazilian Green Propolis Extracts as Potential Treatment for COVID-19 Santos VR, Alvarenga de Carvalho Oliveira J, Melo de Abreu Vieira P, de Oliveira Machado V, Andrade ÂL. ACS Omega. 2025 Aug 5;10(32):35651-35665.
• Kaempferol alleviates cypermethrin induced reproductive toxicity in rats via Nrf2-mediated antioxidant and apoptotic regulation with histopathological evidence: in vivo and in silico study Kabeer F, Anjum S, Behan AA, Usman M, Khan NY, Azeem M, Din HMU, Arshad MA, Nazir S, Cheng S, Buzdar JA. J Mol Histol. 2025 Aug 23;56(5):278.
• Harnessing subtractive genomics for drug target identification in Streptococcus agalactiae serotype v (atcc baa-611 / 2603 v/r) strain: An in-silico approach Chowdhury ARK, Tithi FY, Bhuiyan NZ, Ishita AF, Sohel MMH. PLoS One. 2025 Aug 21;20(8):e0319368.
• Targeting invasion-associated proteins PfSUB2 and PfTRAMP in Plasmodium falciparum: identification of potential inhibitors via molecular docking Okafor EO, Bella-Omunagbe M, Elugbadebo T, Dokunmu TM, Adebiyi E. BMC Infect Dis. 2025 Aug 19;25(1):1038.
• Guanine derivatives as promising candidates for the development of purine-based antimalarial drugs Tashie W, de Koning HP, Duah-Quashie NO, Quashie NB. Front Parasitol. 2025 Jul 30;4:1634209.
• Substituted 1,4-naphthoquinones for potential anticancer therapeutics: In vitro cytotoxic effects and QSAR-guided design of new analogs Prachayasittikul V, Mandi P, Pingaew R, Prachayasittikul S, Ruchirawat S, Prachayasittikul V. Comput Struct Biotechnol J. 2025 Jul 25;27:3492-3509.
• Structure based in silico screening of natural Vitamin D analogs for targeted and safer treatment of resistant multiple sclerosis Lohani M, Khamjan NA, Dar SA, Aqil F, Khan S, Jawed A, Beigh S, Singh T, Ahmad I. Sci Rep. 2025 Aug 11;15(1):29321.
• Metabolomic profiling of Bacillus velezensis B13 and unveiling its antagonistic potential for the sustainable management of rice sheath blight Naveena S, Gopalakrishnan C, Logeshwari R, Raveendran M, Pushpam R, Lakshmidevi P. Front Plant Sci. 2025 Jul 25;16:1554867.
• New insights on Drug’s design against candidiasis on the fructose biphosphate aldolase (Fba1) and the pyruvate kinase (Pk) of Candida glabrata Maqueda-Cabrera EE, Castillo-Baltazar A, Vázquez-López NA, Almanza-Villegas M, Ramírez-Apan MT, Ortega-Alfaro MC, López-Cortés JG, Moreno A, Cuéllar-Cruz M. Biochem Biophys Rep. 2025 Jul 25;43:102175.
• Unveiling the cytotoxicity of Red Sea Moorena producens via LC-QTOF-MS/MS chemical profiling, network pharmacology, and molecular docking Abdelhady EM, Khalil MNA, Rabeh MA, Alshehri SA, Sabry O, Hashem MM. Pharm Biol. 2025 Dec;63(1):549-566.
• In silico exploration of anticancer plant phytochemicals for EGFR-targeted lung cancer therapy Dipa CD, Hossain S, Chy MMK, Rahman MSF, Kayes T, Easha AM, Moin AT, Vakare SN, Patil RB, Sarkar BK. Sci Rep. 2025 Jul 30;15(1):27809.
• Flipping the Target: Evaluating Natural LDHA Inhibitors for Selective LDHB Modulation El Khoury A, Papaneophytou C. Molecules. 2025 Jul 10;30(14):2923.
• Supercomputing Multi-Ligand Modeling, Simulation, Wavelet Analysis and Surface Plasmon Resonance to Develop Novel Combination Drugs: A Case Study of Arbidol and Baicalein Against Main Protease of SARS-CoV-2 Li H, Su H, Komori A, Yang S, Luo H, Yang AWH, Sun X, Li H, Hung A, Zhao X. Pharmaceuticals (Basel). 2025 Jul 17;18(7):1054.
• Synthesis, Biological Evaluation, and In Silico Characterization of Novel Imidazothiadiazole-Chalcone Hybrids as Multi-Target Enzyme Inhibitors Alici H, Topuz S, Demir K, Taslimi P, Tahtaci H. Pharmaceuticals (Basel). 2025 Jun 26;18(7):962.
• In Silico Evaluation of Quinolone-Triazole and Conazole-Triazole Hybrids as Promising Antimicrobial and Anticancer Agents Suha HN, Almatarneh MH, Poirier RA, Uddin KM. Int J Mol Sci. 2025 Jul 14;26(14):6752.
• Integrated in silico identification of cholinesterase inhibitors from Nyctanthes arbor-tristis Jamal QMS, Alharbi AH, Ahmad V, Ahmad K. PLoS One. 2025 Jul 23;20(7):e0328457.
• Tapping the untapped: type II L-asparaginase from marine crustacean-derived Chryseomicrobium amylolyticum as a potential bio better for blood cancer therapy Lailaja VP, Sumithra TG, Sharma SRK, Mohammed MA, Sivan U, Anusree VN. Sci Rep. 2025 Jul 23;15(1):26759.
• Therapeutic exploration of novel reactive oxygen species-mediated anti-cancer mechanism by modulating electron transfer in respiratory complex III Hagras MA, Jager T. Med Oncol. 2025 Jul 22;42(8):366.
• Deciphering the differential impact of CDK4 mutations on abemaciclib binding in oral squamous cell carcinoma: a precision medicine approach Huang Y, Zhang M, Ni Y. Ir J Med Sci. 2025 Jul 21. doi: 10.1007/s11845-025-03994-5.
• 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.

See also Older Publications Using PyRx.