Abstract 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.
【저자키워드】 Drug repurposing, SARS-CoV-2, Coronavirus disease 2019, molecular docking, Virtual screening, FDA approved Drugs, 【초록키워드】 COVID-19, clinical trial, drug design, drug, protease, coronavirus 2, Computational methods, clinical manifestations, management, therapeutic, Effectiveness, drug target, respiratory, disease, interactions, Evidence, glecaprevir, therapeutic option, Maraviroc, FDA-approved drug, inhibitors of SARS-CoV-2, enzyme, experimental validation, residue, M pro, drug candidate, target protein, inhibitory, limitations, approach, performed, lack, conserved, provide, checked, existing pool, the SARS-CoV-2, 【제목키워드】 COVID-19, therapy, glecaprevir, Maraviroc, inhibitors of SARS-CoV-2,