{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,4]],"date-time":"2026-05-04T13:50:54Z","timestamp":1777902654043,"version":"3.51.4"},"reference-count":32,"publisher":"Wiley","license":[{"start":{"date-parts":[[2022,1,15]],"date-time":"2022-01-15T00:00:00Z","timestamp":1642204800000},"content-version":"unspecified","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100011917","name":"Hormozgan University of Medical Sciences","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100011917","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computational and Mathematical Methods in Medicine"],"published-print":{"date-parts":[[2022,1,15]]},"abstract":"<jats:p>Microtubules play a critical role in mitosis and cell division and are regarded as an excellent target for anticancer therapy. Although microtubule-targeting agents have been widely used in the clinical treatment of different human cancers, their clinical application in cancer therapy is limited by both intrinsic and acquired drug resistance and adverse toxicities. In a previous work, we synthesized compound 9IV-c, ((E)-2-(3,4-dimethoxystyryl)-6,7,8-trimethoxy-N-(3,4,5-trimethoxyphenyl)quinoline-4-amine) that showed potent activity against multiple human tumor cell lines, by targeting spindle formation and\/or the microtubule network. Accordingly, in this study, to identify potent tubulin inhibitors, at first, molecular docking and molecular dynamics studies of compound 9IV-c were performed into the colchicine binding site of tubulin; then, a pharmacophore model of the 9IV-c-tubulin complex was generated. The pharmacophore model was then validated by G\u00fcner\u2013Henry (GH) scoring methods and receiver operating characteristic (ROC) analysis. The IBScreen database was searched by using this pharmacophore model as a screening query. Finally, five retrieved compounds were selected for molecular docking studies. These efforts identified two compounds (b and c) as potent tubulin inhibitors. Investigation of pharmacokinetic properties of these compounds (b and c) and compound 9IV-c displayed that ligand b has better drug characteristics compared to the other two ligands.<\/jats:p>","DOI":"10.1155\/2022\/4004068","type":"journal-article","created":{"date-parts":[[2022,1,15]],"date-time":"2022-01-15T19:35:10Z","timestamp":1642275310000},"page":"1-11","source":"Crossref","is-referenced-by-count":10,"title":["In Silico Exploration of Novel Tubulin Inhibitors: A Combination of Docking and Molecular Dynamics Simulations, Pharmacophore Modeling, and Virtual Screening"],"prefix":"10.1155","volume":"2022","author":[{"given":"Farzin","family":"Hadizadeh","sequence":"first","affiliation":[{"name":"Department of Medicinal Chemistry, School of Pharmacy, Mashhad University of Medical Sciences, Mashhad, Iran"},{"name":"Biotechnology Research Center, Pharmaceutical Technology Institute, Mashhad University of Medical Sciences, Mashhad, Iran"}]},{"given":"Razieh","family":"Ghodsi","sequence":"additional","affiliation":[{"name":"Department of Medicinal Chemistry, School of Pharmacy, Mashhad University of Medical Sciences, Mashhad, Iran"},{"name":"Biotechnology Research Center, Pharmaceutical Technology Institute, Mashhad University of Medical Sciences, Mashhad, Iran"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2674-0141","authenticated-orcid":true,"given":"Salimeh","family":"Mirzaei","sequence":"additional","affiliation":[{"name":"Department of Medicinal Chemistry, Faculty of Pharmacy, Hormozgan University of Medical Sciences, Bandar Abbas, Iran"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8656-1444","authenticated-orcid":true,"given":"Amirhossein","family":"Sahebkar","sequence":"additional","affiliation":[{"name":"Biotechnology Research Center, Pharmaceutical Technology Institute, Mashhad University of Medical Sciences, Mashhad, Iran"},{"name":"Applied Biomedical Research Center, Mashhad University of Medical Sciences, Mashhad, Iran"},{"name":"Department of Biotechnology, School of Pharmacy, Mashhad University of Medical Sciences, Mashhad, Iran"}]}],"member":"311","reference":[{"key":"1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2018.04.011"},{"key":"2","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2018.05.010"},{"key":"3","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2013.04.078"},{"key":"4","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2020.103711"},{"key":"5","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2017.07.040"},{"issue":"11","key":"6","first-page":"3113","article-title":"2-Aroylindoles, a novel class of potent, orally active small molecule tubulin inhibitors","volume":"62","author":"T. 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