{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,25]],"date-time":"2026-07-25T16:25:38Z","timestamp":1784996738313,"version":"3.55.0"},"reference-count":60,"publisher":"MDPI AG","issue":"21","license":[{"start":{"date-parts":[[2020,11,6]],"date-time":"2020-11-06T00:00:00Z","timestamp":1604620800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Wuhan, China was the epicenter of the first zoonotic transmission of the severe acute respiratory syndrome coronavirus clade 2 (SARS-CoV-2) in December 2019 and it is the causative agent of the novel human coronavirus disease 2019 (COVID-19). Almost from the beginning of the COVID-19 outbreak several attempts were made to predict possible drugs capable of inhibiting the virus replication. In the present work a drug repurposing study is performed to identify potential SARS-CoV-2 protease inhibitors. We created a Quantitative Structure\u2013Activity Relationship (QSAR) model based on a machine learning strategy using hundreds of inhibitor molecules of the main protease (Mpro) of the SARS-CoV coronavirus. The QSAR model was used for virtual screening of a large list of drugs from the DrugBank database. The best 20 candidates were then evaluated in-silico against the Mpro of SARS-CoV-2 by using docking and molecular dynamics analyses. Docking was done by using the Gold software, and the free energies of binding were predicted with the MM-PBSA method as implemented in AMBER. Our results indicate that levothyroxine, amobarbital and ABP-700 are the best potential inhibitors of the SARS-CoV-2 virus through their binding to the Mpro enzyme. Five other compounds showed also a negative but small free energy of binding: nikethamide, nifurtimox, rebimastat, apomine and rebastinib.<\/jats:p>","DOI":"10.3390\/molecules25215172","type":"journal-article","created":{"date-parts":[[2020,11,8]],"date-time":"2020-11-08T20:23:35Z","timestamp":1604867015000},"page":"5172","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":54,"title":["Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 Mpro Protease"],"prefix":"10.3390","volume":"25","author":[{"given":"Eduardo","family":"Tejera","sequence":"first","affiliation":[{"name":"Grupo de Bio-Quimioinform\u00e1tica, Universidad de Las Am\u00e9ricas, Quito 170513, Ecuador"},{"name":"Facultad de Ingenier\u00eda y Ciencias Aplicadas, Universidad de Las Am\u00e9ricas, Quito 170513, Ecuador"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5628-2268","authenticated-orcid":false,"given":"Cristian R.","family":"Munteanu","sequence":"additional","affiliation":[{"name":"Faculty of Computer Science, Centre for Information and Communications Technology Research (CITIC), University of A Coruna, 15007 A Coru\u00f1a, Spain"},{"name":"Biomedical Research Institute of A Coru\u00f1a (INIBIC), University Hospital Complex of A Coruna (CHUAC), 15006 A Coru\u00f1a, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1503-1929","authenticated-orcid":false,"given":"Andr\u00e9s","family":"L\u00f3pez-Cort\u00e9s","sequence":"additional","affiliation":[{"name":"Centro de Investigaci\u00f3n Gen\u00e9tica y Gen\u00f3mica, Facultad de Ciencias de la Salud Eugenio Espejo, Universidad UTE, Quito 170129, Ecuador"},{"name":"Latin American Network for Implementation and Validation of Clinical Pharmacogenomics Guidelines (RELIVAF-CYTED), 28029 Madrid, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9702-6618","authenticated-orcid":false,"given":"Alejandro","family":"Cabrera-Andrade","sequence":"additional","affiliation":[{"name":"Grupo de Bio-Quimioinform\u00e1tica, Universidad de Las Am\u00e9ricas, Quito 170513, Ecuador"},{"name":"Carrera de Enfermer\u00eda, Facultad de Ciencias de la Salud, Universidad de Las Am\u00e9ricas, Quito 170513, Ecuador"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3710-0035","authenticated-orcid":false,"given":"Yunierkis","family":"P\u00e9rez-Castillo","sequence":"additional","affiliation":[{"name":"Grupo de Bio-Quimioinform\u00e1tica, Universidad de Las Am\u00e9ricas, Quito 170513, Ecuador"},{"name":"Escuela de Ciencias F\u00edsicas y Matem\u00e1ticas, Universidad de Las Am\u00e9ricas, Quito 170513, Ecuador"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2020,11,6]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"363","DOI":"10.1038\/s41577-020-0311-8","article-title":"The trinity of COVID-19: Immunity, inflammation and intervention","volume":"20","author":"Tay","year":"2020","journal-title":"Nat. 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