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 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 (Mpro) of SARS-CoV-2, an essential protein, and a potential drug target. Using well-defined computational methods, we identified Glecaprevir and Maraviroc as the best inhibitors CoV-2 Mpro. Both drugs bind to the substrate-binding pocket of SARS-CoV-2 Mpro and form a significant number of non-covalent interactions. Glecaprevir and Maraviroc bind to the conserved substrate-binding pocket of SARS-CoV-2 Mpro. This work provides sufficient evidence for the use of Glecaprevir and Maraviroc for the therapeutic management of COVID-19.
Glecaprevir and Maraviroc are high-affinity inhibitors of SARS-CoV-2 main protease: Possible therapeutic implication in COVID-19
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Anas Shamsi, Taj Mohammad, Saleha Anwar, Mohamed Alajmi, Afzal Hussain, Md. Tabish Rehman, Asimul Islam, Md. Imtaiyaz Hassan; Glecaprevir and Maraviroc are high-affinity inhibitors of SARS-CoV-2 main protease: Possible therapeutic implication in COVID-19. Biosci Rep BSR20201256. doi: https://doi.org/10.1042/BSR20201256
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