{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,26]],"date-time":"2026-10-26T10:33:59Z","timestamp":1793010839097,"version":"4.5.0"},"reference-count":0,"publisher":"The Scientific and Technological Research Council of Turkey (TUBITAK-ULAKBIM) - DIGITAL COMMONS JOURNALS","issue":"3","license":[{"start":{"date-parts":[[2025,6,26]],"date-time":"2025-06-26T00:00:00Z","timestamp":1750896000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Turkish Journal of Biology"],"abstract":"<jats:p>Background\/aim: The COVID-19 pandemic caused by SARS-CoV-2 necessitated rapid development of effective therapeutics, prompting this study to identify potential inhibitors targeting key viral and host proteins: RNA-dependent RNA polymerase (RdRp), main protease (Mpro), transmembrane serine protease 2 (TMPRSS2), and angiotensin-converting enzyme 2 (ACE2). Methods: We used covalent docking and molecular dynamics (MD) simulations to screen FDA-approved compounds against these targets using diverse covalent reaction mechanisms. Top-ranking compounds underwent further evaluation through MD simulations to assess binding stability and conformational dynamics. Results: Several promising drug repurposing candidates were identified: bremelanotide, lanreotide, histrelin, and leuprolide as potential RdRp inhibitors; azlocillin, cefiderocol, and sultamicillin for Mpro inhibition; tenapanor, isavuconazonium, and ivosidenib targeting TMPRSS2; and cefiderocol, cefoperazone, and ceftolozane as potential ACE2 inhibitors. Conclusion: This study provides valuable insights into repurposing existing drugs as potential COVID-19 therapeutics by targeting crucial viral proteins. However, further experimental validation and preclinical studies are necessary to confirm the efficacy and safety of these compounds before consideration for clinical application.<\/jats:p>","DOI":"10.55730\/1300-0152.2741","type":"journal-article","created":{"date-parts":[[2025,7,1]],"date-time":"2025-07-01T18:20:57Z","timestamp":1751394057000},"page":"233-246","source":"Crossref","is-referenced-by-count":0,"title":["FDA-approved drugs as potential covalent inhibitors of key SARS-CoV-2 proteins: an in silico approach"],"prefix":"10.55730","volume":"49","author":[{"given":"MURAT","family":"SER\u0130LMEZ","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"ANWAR","family":"ABUELRUB","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"\u0130SMA\u0130L","family":"EROL","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"SERDAR","family":"DURDA\u011eI","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"34691","published-online":{"date-parts":[[2025,6,26]]},"container-title":["Turkish Journal of Biology"],"original-title":[],"language":"en","deposited":{"date-parts":[[2026,10,26]],"date-time":"2026-10-26T09:53:10Z","timestamp":1793008390000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.tubitak.gov.tr\/biology\/vol49\/iss3\/2"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,6,26]]},"references-count":0,"journal-issue":{"issue":"3","published-online":{"date-parts":[[2025,6,26]]}},"URL":"https:\/\/doi.org\/10.55730\/1300-0152.2741","relation":{},"ISSN":["1300-0152"],"issn-type":[{"value":"1300-0152","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,6,26]]}}}