{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,19]],"date-time":"2026-06-19T00:54:08Z","timestamp":1781830448930,"version":"3.54.5"},"reference-count":48,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2026,4,25]],"date-time":"2026-04-25T00:00:00Z","timestamp":1777075200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"},{"start":{"date-parts":[[2026,6,19]],"date-time":"2026-06-19T00:00:00Z","timestamp":1781827200000},"content-version":"vor","delay-in-days":55,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"}],"funder":[{"name":"project Heal Italia","award":["Project Code PE00000019, CUP I33C22006900006"],"award-info":[{"award-number":["Project Code PE00000019, CUP I33C22006900006"]}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Sci Rep"],"DOI":"10.1038\/s41598-026-49187-7","type":"journal-article","created":{"date-parts":[[2026,4,25]],"date-time":"2026-04-25T11:16:58Z","timestamp":1777115818000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Exploring potential VEGF receptor 2 inhibitors: a molecular modeling and pharmacophore-based screening approach"],"prefix":"10.1038","volume":"16","author":[{"given":"Matteo","family":"Mozzicafreddo","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Devis","family":"Benfaremo","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Silvia","family":"Agarbati","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Carolina","family":"Clementi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chiara","family":"Paolini","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Silvia","family":"Svegliati Baroni","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gianluca","family":"Moroncini","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,4,25]]},"reference":[{"key":"49187_CR1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2019.102988","volume":"89","author":"MK Sobhy","year":"2019","unstructured":"Sobhy, M. K., Mowafy, S., Lasheen, D. S., Farag, N. A. & Abouzid, K. A. M. 3D-QSAR pharmacophore modelling, virtual screening and docking studies for lead discovery of a novel scaffold for VEGFR 2 inhibitors: Design, synthesis and biological evaluation. Bioorg. Chem. 89, 102988. https:\/\/doi.org\/10.1016\/j.bioorg.2019.102988 (2019).","journal-title":"Bioorg. Chem."},{"key":"49187_CR2","doi-asserted-by":"publisher","first-page":"347","DOI":"10.1007\/s12079-016-0352-8","volume":"10","author":"CS Abhinand","year":"2016","unstructured":"Abhinand, C. S., Raju, R., Soumya, S. J., Arya, P. S. & Sudhakaran, P. R. VEGF-A\/VEGFR2 signaling network in endothelial cells relevant to angiogenesis. J. Cell. Commun. Signal. 10, 347\u2013354. https:\/\/doi.org\/10.1007\/s12079-016-0352-8 (2016).","journal-title":"J. Cell. Commun. Signal."},{"key":"49187_CR3","doi-asserted-by":"publisher","first-page":"6497","DOI":"10.1016\/j.bmc.2015.08.010","volume":"23","author":"VA Machado","year":"2015","unstructured":"Machado, V. A. et al. Synthesis, antiangiogenesis evaluation and molecular docking studies of 1-aryl-3-[(thieno[3,2-b]pyridin-7-ylthio)phenyl]ureas: Discovery of a new substitution pattern for type II VEGFR-2 Tyr kinase inhibitors. Bioorg. Med. Chem. 23, 6497\u20136509. https:\/\/doi.org\/10.1016\/j.bmc.2015.08.010 (2015).","journal-title":"Bioorg. Med. Chem."},{"key":"49187_CR4","doi-asserted-by":"publisher","first-page":"10797","DOI":"10.1021\/jm301085w","volume":"55","author":"F Musumeci","year":"2012","unstructured":"Musumeci, F., Radi, M., Brullo, C. & Schenone, S. Vascular endothelial growth factor (VEGF) receptors: Drugs and new inhibitors. J. Med. Chem. 55, 10797\u201310822. https:\/\/doi.org\/10.1021\/jm301085w (2012).","journal-title":"J. Med. Chem."},{"key":"49187_CR5","doi-asserted-by":"publisher","DOI":"10.1038\/s41392-025-02249-0","volume":"10","author":"C Lee","year":"2025","unstructured":"Lee, C. et al. Vascular endothelial growth factor signaling in health and disease: From molecular mechanisms to therapeutic perspectives. Signal Transduct. Target. Ther. 10, 170. https:\/\/doi.org\/10.1038\/s41392-025-02249-0 (2025).","journal-title":"Signal Transduct. Target. Ther."},{"key":"49187_CR6","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2024.107278","volume":"146","author":"J Zeng","year":"2024","unstructured":"Zeng, J. et al. Recent development of VEGFR small molecule inhibitors as anticancer agents: A patent review (2021\u20132023). Bioorg. Chem. 146, 107278. https:\/\/doi.org\/10.1016\/j.bioorg.2024.107278 (2024).","journal-title":"Bioorg. Chem."},{"key":"49187_CR7","doi-asserted-by":"publisher","first-page":"340","DOI":"10.1016\/j.bioorg.2018.10.071","volume":"82","author":"NMY Elsayed","year":"2019","unstructured":"Elsayed, N. M. Y. et al. Design, synthesis, biological evaluation and dynamics simulation of indazole derivatives with antiangiogenic and antiproliferative anticancer activity. Bioorg. Chem. 82, 340\u2013359. https:\/\/doi.org\/10.1016\/j.bioorg.2018.10.071 (2019).","journal-title":"Bioorg. Chem."},{"key":"49187_CR8","doi-asserted-by":"publisher","first-page":"16","DOI":"10.1016\/j.bioorg.2014.05.010","volume":"56","author":"MI Shahin","year":"2014","unstructured":"Shahin, M. I., Abou El Ella, D. A., Ismail, N. S. & Abouzid, K. A. Design, synthesis and biological evaluation of type-II VEGFR-2 inhibitors based on quinoxaline scaffold. Bioorg. Chem. 56, 16\u201326. https:\/\/doi.org\/10.1016\/j.bioorg.2014.05.010 (2014).","journal-title":"Bioorg. Chem."},{"key":"49187_CR9","doi-asserted-by":"publisher","first-page":"1790","DOI":"10.1093\/bib\/bbaa034","volume":"22","author":"N Singh","year":"2021","unstructured":"Singh, N., Chaput, L. & Villoutreix, B. O. Virtual screening web servers: Designing chemical probes and drug candidates in the cyberspace. Brief Bioinform. 22, 1790\u20131818. https:\/\/doi.org\/10.1093\/bib\/bbaa034 (2021).","journal-title":"Brief Bioinform."},{"key":"49187_CR10","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2019.103472","volume":"94","author":"MSH Salem","year":"2020","unstructured":"Salem, M. S. H., Abdel Aziz, Y. M., Elgawish, M. S., Said, M. M. & Abouzid, K. A. M. Design, synthesis, biological evaluation and molecular modeling study of new thieno[2,3-d]pyrimidines with anti-proliferative activity on pancreatic cancer cell lines.. Bioorg. Chem. 94, 103472. https:\/\/doi.org\/10.1016\/j.bioorg.2019.103472 (2020).","journal-title":"Bioorg. Chem."},{"key":"49187_CR11","doi-asserted-by":"publisher","DOI":"10.3390\/molecules28104044","author":"SA Ejaz","year":"2023","unstructured":"Ejaz, S. A., Aziz, M., Fawzy Ramadan, M., Fayyaz, A. & Bilal, M. S. Pharmacophore-based virtual screening and in-silico explorations of biomolecules (Curcumin derivatives) of Curcuma longa as potential lead inhibitors of ERBB and VEGFR-2 for the treatment of colorectal cancer. Molecules https:\/\/doi.org\/10.3390\/molecules28104044 (2023).","journal-title":"Molecules"},{"key":"49187_CR12","doi-asserted-by":"publisher","DOI":"10.3390\/ijms24119623","author":"M Mozzicafreddo","year":"2023","unstructured":"Mozzicafreddo, M. et al. Screening and analysis of possible drugs binding to PDGFRalpha: A molecular modeling study. Int. J. Mol. Sci. https:\/\/doi.org\/10.3390\/ijms24119623 (2023).","journal-title":"Int. J. Mol. Sci."},{"key":"49187_CR13","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2025.1534707","volume":"16","author":"J Dong","year":"2025","unstructured":"Dong, J. & Hao, X. Pharmacophore screening, molecular docking, and MD simulations for identification of VEGFR-2 and c-Met potential dual inhibitors.. Front. Pharmacol. 16, 1534707. https:\/\/doi.org\/10.3389\/fphar.2025.1534707 (2025).","journal-title":"Front. Pharmacol."},{"key":"49187_CR14","doi-asserted-by":"publisher","first-page":"1236","DOI":"10.3109\/14756366.2012.729826","volume":"28","author":"M Rajagopalan","year":"2013","unstructured":"Rajagopalan, M., Balasubramanian, S., Ramaswamy, A. & Mathur, P. P. Pharmacophore based 3D-QSAR modeling and free energy analysis of VEGFR-2 inhibitors. J. Enzyme Inhib. Med. Chem. 28, 1236\u20131246. https:\/\/doi.org\/10.3109\/14756366.2012.729826 (2013).","journal-title":"J. Enzyme Inhib. Med. Chem."},{"key":"49187_CR15","doi-asserted-by":"publisher","first-page":"595","DOI":"10.1016\/j.autrev.2011.04.020","volume":"10","author":"A Marrelli","year":"2011","unstructured":"Marrelli, A. et al. Angiogenesis in rheumatoid arthritis: A disease specific process or a common response to chronic inflammation?. Autoimmun. Rev. 10, 595\u2013598. https:\/\/doi.org\/10.1016\/j.autrev.2011.04.020 (2011).","journal-title":"Autoimmun. Rev."},{"key":"49187_CR16","doi-asserted-by":"publisher","first-page":"2907","DOI":"10.1182\/blood-2007-05-089086","volume":"110","author":"MF Denny","year":"2007","unstructured":"Denny, M. F. et al. Interferon-alpha promotes abnormal vasculogenesis in lupus: A potential pathway for premature atherosclerosis.. Blood 110, 2907\u20132915. https:\/\/doi.org\/10.1182\/blood-2007-05-089086 (2007).","journal-title":"Blood"},{"key":"49187_CR17","doi-asserted-by":"publisher","first-page":"17","DOI":"10.1177\/2397198319899013","volume":"5","author":"Y Zhang","year":"2020","unstructured":"Zhang, Y. & Distler, J. H. Therapeutic molecular targets of SSc-ILD. J. Scleroderma Relat. Disord. 5, 17\u201330. https:\/\/doi.org\/10.1177\/2397198319899013 (2020).","journal-title":"J. Scleroderma Relat. Disord."},{"key":"49187_CR18","doi-asserted-by":"publisher","first-page":"109","DOI":"10.1161\/01.RES.0000134644.89917.96","volume":"95","author":"O Distler","year":"2004","unstructured":"Distler, O. et al. Uncontrolled expression of vascular endothelial growth factor and its receptors leads to insufficient skin angiogenesis in patients with systemic sclerosis.. Circ. Res. 95, 109\u2013116. https:\/\/doi.org\/10.1161\/01.RES.0000134644.89917.96 (2004).","journal-title":"Circ. Res."},{"key":"49187_CR19","doi-asserted-by":"publisher","first-page":"490","DOI":"10.1684\/ejd.2011.1284","volume":"21","author":"N Higashi-Kuwata","year":"2011","unstructured":"Higashi-Kuwata, N., Makino, T., Inoue, Y. & Ihn, H. Expression pattern of VEGFR-1, -2, -3 and D2-40 protein in the skin of patients with systemic sclerosis. Eur. J. Dermatol. 21, 490\u2013494. https:\/\/doi.org\/10.1684\/ejd.2011.1284 (2011).","journal-title":"Eur. J. Dermatol."},{"key":"49187_CR20","doi-asserted-by":"publisher","DOI":"10.3390\/biomedicines13071771","author":"V Zaccone","year":"2025","unstructured":"Zaccone, V. et al. Systemic sclerosis: A key model of endothelial dysfunction. Biomedicines https:\/\/doi.org\/10.3390\/biomedicines13071771 (2025).","journal-title":"Biomedicines"},{"key":"49187_CR21","doi-asserted-by":"publisher","first-page":"3550","DOI":"10.1002\/art.23968","volume":"58","author":"J Avouac","year":"2008","unstructured":"Avouac, J. et al. Angiogenesis in systemic sclerosis: Impaired expression of vascular endothelial growth factor receptor 1 in endothelial progenitor-derived cells under hypoxic conditions. Arthritis Rheum. 58, 3550\u20133561. https:\/\/doi.org\/10.1002\/art.23968 (2008).","journal-title":"Arthritis Rheum."},{"key":"49187_CR22","doi-asserted-by":"publisher","DOI":"10.3389\/fimmu.2024.1442913","volume":"15","author":"A Zinellu","year":"2024","unstructured":"Zinellu, A. & Mangoni, A. A. Vascular endothelial growth factor as a potential biomarker in systemic sclerosis: A systematic review and meta-analysis. Front. Immunol. 15, 1442913. https:\/\/doi.org\/10.3389\/fimmu.2024.1442913 (2024).","journal-title":"Front. Immunol."},{"key":"49187_CR23","doi-asserted-by":"publisher","first-page":"8163","DOI":"10.1158\/0008-5472.CAN-06-0453","volume":"66","author":"KD Carey","year":"2006","unstructured":"Carey, K. D. et al. Kinetic analysis of epidermal growth factor receptor somatic mutant proteins shows increased sensitivity to the epidermal growth factor receptor tyrosine kinase inhibitor, erlotinib. Cancer Res. 66, 8163\u20138171. https:\/\/doi.org\/10.1158\/0008-5472.CAN-06-0453 (2006).","journal-title":"Cancer Res."},{"key":"49187_CR24","first-page":"327","volume":"9","author":"DB Mendel","year":"2003","unstructured":"Mendel, D. B. et al. In vivo antitumor activity of SU11248, a novel tyrosine kinase inhibitor targeting vascular endothelial growth factor and platelet-derived growth factor receptors: determination of a pharmacokinetic\/pharmacodynamic relationship. Clin. Cancer Res. 9, 327\u2013337 (2003).","journal-title":"Clin. Cancer Res."},{"key":"49187_CR25","doi-asserted-by":"publisher","first-page":"323","DOI":"10.1016\/j.bbrc.2007.02.156","volume":"356","author":"R Roskoski Jr","year":"2007","unstructured":"Roskoski, R. Jr. Sunitinib: A VEGF and PDGF receptor protein kinase and angiogenesis inhibitor. Biochem. Biophys. Res. Commun. 356, 323\u2013328. https:\/\/doi.org\/10.1016\/j.bbrc.2007.02.156 (2007).","journal-title":"Biochem. Biophys. Res. Commun."},{"key":"49187_CR26","doi-asserted-by":"publisher","first-page":"835","DOI":"10.1038\/nrd2130","volume":"5","author":"S Wilhelm","year":"2006","unstructured":"Wilhelm, S. et al. Discovery and development of sorafenib: A multikinase inhibitor for treating cancer. Nat. Rev. Drug Discov. 5, 835\u2013844. https:\/\/doi.org\/10.1038\/nrd2130 (2006).","journal-title":"Nat. Rev. Drug Discov."},{"key":"49187_CR27","first-page":"99","volume":"59","author":"TA Fong","year":"1999","unstructured":"Fong, T. A. et al. SU5416 is a potent and selective inhibitor of the vascular endothelial growth factor receptor (Flk-1\/KDR) that inhibits tyrosine kinase catalysis, tumor vascularization, and growth of multiple tumor types. Cancer Res. 59, 99\u2013106 (1999).","journal-title":"Cancer Res."},{"key":"49187_CR28","doi-asserted-by":"publisher","first-page":"5120","DOI":"10.1021\/jm9904295","volume":"42","author":"L Sun","year":"1999","unstructured":"Sun, L. et al. Design, synthesis, and evaluations of substituted 3-[(3- or 4-carboxyethylpyrrol-2-yl)methylidenyl]indolin-2-ones as inhibitors of VEGF, FGF, and PDGF receptor tyrosine kinases. J. Med. Chem. 42, 5120\u20135130. https:\/\/doi.org\/10.1021\/jm9904295 (1999).","journal-title":"J. Med. Chem."},{"key":"49187_CR29","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2407-13-213","volume":"13","author":"BK Majeti","year":"2013","unstructured":"Majeti, B. K., Lee, J. H., Simmons, B. H. & Shojaei, F. VEGF is an important mediator of tumor angiogenesis in malignant lesions in a genetically engineered mouse model of lung adenocarcinoma. BMC Cancer 13, 213. https:\/\/doi.org\/10.1186\/1471-2407-13-213 (2013).","journal-title":"BMC Cancer"},{"key":"49187_CR30","doi-asserted-by":"publisher","first-page":"395","DOI":"10.18632\/oncoscience.147","volume":"2","author":"C Amantini","year":"2015","unstructured":"Amantini, C. et al. Sorafenib induces cathepsin B-mediated apoptosis of bladder cancer cells by regulating the Akt\/PTEN pathway. The Akt inhibitor, perifosine, enhances the sorafenib-induced cytotoxicity against bladder cancer cells. Oncoscience 2, 395\u2013409. https:\/\/doi.org\/10.18632\/oncoscience.147 (2015).","journal-title":"Oncoscience"},{"key":"49187_CR31","doi-asserted-by":"publisher","first-page":"1040","DOI":"10.1038\/bjc.2013.420","volume":"109","author":"M Santoni","year":"2013","unstructured":"Santoni, M. et al. Pazopanib and sunitinib trigger autophagic and non-autophagic death of bladder tumour cells. Br. J. Cancer 109, 1040\u20131050. https:\/\/doi.org\/10.1038\/bjc.2013.420 (2013).","journal-title":"Br. J. Cancer"},{"key":"49187_CR32","doi-asserted-by":"publisher","DOI":"10.1136\/rmdopen-2024-005086","author":"Y Allanore","year":"2025","unstructured":"Allanore, Y. et al. Continued nintedanib in patients with systemic sclerosis-associated interstitial lung disease: 3-year data from SENSCIS-ON. RMD Open https:\/\/doi.org\/10.1136\/rmdopen-2024-005086 (2025).","journal-title":"RMD Open"},{"key":"49187_CR33","doi-asserted-by":"publisher","DOI":"10.1136\/rmdopen-2022-002850","author":"C Campochiaro","year":"2023","unstructured":"Campochiaro, C. et al. Real-life efficacy and safety of nintedanib in systemic sclerosis-interstitial lung disease: Data from an Italian multicentre study. RMD Open https:\/\/doi.org\/10.1136\/rmdopen-2022-002850 (2023).","journal-title":"RMD Open"},{"key":"49187_CR34","doi-asserted-by":"publisher","DOI":"10.1186\/s13075-021-02555-2","volume":"23","author":"M Cutolo","year":"2021","unstructured":"Cutolo, M. et al. Nintedanib downregulates the transition of cultured systemic sclerosis fibrocytes into myofibroblasts and their pro-fibrotic activity. Arthritis Res. Ther. 23, 205. https:\/\/doi.org\/10.1186\/s13075-021-02555-2 (2021).","journal-title":"Arthritis Res. Ther."},{"key":"49187_CR35","doi-asserted-by":"publisher","first-page":"2518","DOI":"10.1056\/NEJMoa1903076","volume":"380","author":"O Distler","year":"2019","unstructured":"Distler, O. et al. Nintedanib for Systemic Sclerosis-Associated Interstitial Lung Disease. N. Engl. J. Med. 380, 2518\u20132528. https:\/\/doi.org\/10.1056\/NEJMoa1903076 (2019).","journal-title":"N. Engl. J. Med."},{"key":"49187_CR36","doi-asserted-by":"publisher","first-page":"883","DOI":"10.1136\/annrheumdis-2014-207109","volume":"75","author":"J Huang","year":"2016","unstructured":"Huang, J. et al. Nintedanib inhibits fibroblast activation and ameliorates fibrosis in preclinical models of systemic sclerosis. Ann. Rheum. Dis. 75, 883\u2013890. https:\/\/doi.org\/10.1136\/annrheumdis-2014-207109 (2016).","journal-title":"Ann. Rheum. Dis."},{"key":"49187_CR37","doi-asserted-by":"publisher","first-page":"W442","DOI":"10.1093\/nar\/gkw287","volume":"44","author":"J Sunseri","year":"2016","unstructured":"Sunseri, J. & Koes, D. R. Pharmit: Interactive exploration of chemical space. Nucleic Acids Res. 44, W442-448. https:\/\/doi.org\/10.1093\/nar\/gkw287 (2016).","journal-title":"Nucleic Acids Res."},{"key":"49187_CR38","doi-asserted-by":"publisher","first-page":"D1202","DOI":"10.1093\/nar\/gkv951","volume":"44","author":"S Kim","year":"2016","unstructured":"Kim, S. et al. PubChem Substance and Compound databases. Nucleic Acids Res. 44, D1202-1213 (2016).","journal-title":"Nucleic Acids Res."},{"key":"49187_CR39","doi-asserted-by":"publisher","first-page":"455","DOI":"10.1002\/jcc.21334","volume":"31","author":"O Trott","year":"2010","unstructured":"Trott, O. & Olson, A. J. AutoDock vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J. Comput. Chem. 31, 455\u2013461. https:\/\/doi.org\/10.1002\/jcc.21334 (2010).","journal-title":"J. Comput. Chem."},{"key":"49187_CR40","doi-asserted-by":"publisher","first-page":"1893","DOI":"10.1021\/ci300604z","volume":"53","author":"DR Koes","year":"2013","unstructured":"Koes, D. R., Baumgartner, M. P. & Camacho, C. J. Lessons learned in empirical scoring with smina from the CSAR 2011 benchmarking exercise. J. Chem. Inf. Model. 53, 1893\u20131904 (2013).","journal-title":"J. Chem. Inf. Model."},{"key":"49187_CR41","doi-asserted-by":"publisher","first-page":"W270","DOI":"10.1093\/nar\/gkr366","volume":"39","author":"A Grosdidier","year":"2011","unstructured":"Grosdidier, A., Zoete, V. & Michielin, O. SwissDock, a protein-small molecule docking web service based on EADock DSS. Nucleic Acids Res. 39, W270-277 (2011).","journal-title":"Nucleic Acids Res."},{"key":"49187_CR42","doi-asserted-by":"publisher","first-page":"491","DOI":"10.1007\/s10822-023-00522-4","volume":"37","author":"K Diedrich","year":"2023","unstructured":"Diedrich, K., Krause, B., Berg, O. & Rarey, M. PoseEdit: Enhanced ligand binding mode communication by interactive 2D diagrams. J. Comput. Aided Mol. Des. 37, 491\u2013503 (2023).","journal-title":"J. Comput. Aided Mol. Des."},{"key":"49187_CR43","doi-asserted-by":"publisher","first-page":"W611","DOI":"10.1093\/nar\/gkac305","volume":"50","author":"K Schoning-Stierand","year":"2022","unstructured":"Schoning-Stierand, K. et al. ProteinsPlus: A comprehensive collection of web-based molecular modeling tools. Nucleic Acids Res. 50, W611\u2013W615 (2022).","journal-title":"Nucleic Acids Res."},{"key":"49187_CR44","doi-asserted-by":"publisher","first-page":"1701","DOI":"10.1002\/jcc.20291","volume":"26","author":"D Van Der Spoel","year":"2005","unstructured":"Van Der Spoel, D. et al. GROMACS: Fast, flexible, and free. J. Comput. Chem. 26, 1701\u20131718 (2005).","journal-title":"J. Comput. Chem."},{"key":"49187_CR45","doi-asserted-by":"publisher","first-page":"671","DOI":"10.1002\/jcc.21367","volume":"31","author":"K Vanommeslaeghe","year":"2010","unstructured":"Vanommeslaeghe, K. et al. CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields. J. Comput. Chem. 31, 671\u2013690 (2010).","journal-title":"J. Comput. Chem."},{"key":"49187_CR46","doi-asserted-by":"publisher","first-page":"5959","DOI":"10.1021\/ja00226a005","volume":"110","author":"RD Cramer","year":"1988","unstructured":"Cramer, R. D., Patterson, D. E. & Bunce, J. D. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc. 110, 5959\u20135967. https:\/\/doi.org\/10.1021\/ja00226a005 (1988).","journal-title":"J. Am. Chem. Soc."},{"key":"49187_CR47","doi-asserted-by":"publisher","first-page":"855","DOI":"10.1007\/s10822-019-00231-x","volume":"33","author":"R Ragno","year":"2019","unstructured":"Ragno, R. www.3d-qsar.com: A web portal that brings 3-D QSAR to all electronic devices-the Py-CoMFA web application as tool to build models from pre-aligned datasets. J. Comput. Aided Mol. Des. 33, 855\u2013864. https:\/\/doi.org\/10.1007\/s10822-019-00231-x (2019).","journal-title":"J. Comput. Aided Mol. Des."},{"key":"49187_CR48","doi-asserted-by":"publisher","first-page":"W422","DOI":"10.1093\/nar\/gkae236","volume":"52","author":"L Fu","year":"2024","unstructured":"Fu, L. et al. ADMETlab 3.0: An updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support. Nucleic Acids Res. 52, W422\u2013W431. https:\/\/doi.org\/10.1093\/nar\/gkae236 (2024).","journal-title":"Nucleic Acids Res."}],"container-title":["Scientific Reports"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-49187-7","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-49187-7.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-49187-7.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,6,19]],"date-time":"2026-06-19T00:31:00Z","timestamp":1781829060000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-49187-7"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,4,25]]},"references-count":48,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2026,12]]}},"alternative-id":["49187"],"URL":"https:\/\/doi.org\/10.1038\/s41598-026-49187-7","relation":{},"ISSN":["2045-2322"],"issn-type":[{"value":"2045-2322","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,4,25]]},"assertion":[{"value":"9 December 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"13 April 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"25 April 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}],"article-number":"19159"}}