期刊
BIOSCIENCE REPORTS
卷 40, 期 -, 页码 -出版社
PORTLAND PRESS LTD
DOI: 10.1042/BSR20201256
关键词
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资金
- Indian Council of Medical Research [BIC/12(01)/2015]
- SERB-National Post Doctoral Fellowship [PDF/2017/000745]
- University Grants Commission, India [MANF-2017-18-UTT-87495]
- King Saud University, Riyadh, Kingdom of Saudi Arabia [RGP-1441-150]
- Department of Science and Technology, Government of India [SR/FST/LSI-541/2012]
Due to the lack of efficient therapeutic options and clinical trial limitations, the FDA-approved drugs can be a good choice to handle Coronavirus disease (COVID-19). Many reports have enough evidence for the use of FDA-approved drugs which have inhibitory potential against target proteins of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). Here, we utilized a structure-based drug design approach to find possible drug candidates from the existing pool of FDA-approved drugs and checked their effectiveness against the SARS-CoV-2. We performed virtual screening of the FDA-approved drugs against the main protease (M-pro) of SARS-CoV-2, an essential enzyme, and a potential drug target. Using well-defined computational methods, we identified Glecaprevir and Maraviroc (MVC) as the best inhibitors of SARS-CoV-2 M-pro. Both drugs bind to the substrate-binding pocket of SARS-CoV-2 M-pro and form a significant number of non-covalent interactions. Glecaprevir and MVC bind to the conserved residues of substrate-binding pocket of SARS-CoV-2 M-pro. This work provides sufficient evidence for the use of Glecaprevir and MVC for the therapeutic management of COVID-19 after experimental validation and clinical manifestations.
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