Computational Insights and Virtual Screening of Repurposed FDA-Approved Drug Against SARS-CoV-2 Protease

ABSTRACT: In recent times, the emergence of novel Coronavirus and the successive mutations in the viral genome has posed a major threat to public health with strikingly high mortality and morbidity rates across the globe. To address the health concern, the current scenario demands the need for effective therapeutics and at present, the anti-viral drug Remdesivir has been used worldwide to combat the disease. Therefore, in this present study, we have adopted structure-based virtual screening approach to assess the inhibitory potential of the five structural analogues of Remdesivir (Rm) against SARS-CoV-2 main protease (Mpro) using Autodock molecular docking tool. Density functional theory (DFT) calculations have been carried out to gain deep insights into the electronic structure of these analogues.

SUBMITTER: Joel C 

PROVIDER: S-EPMC10184101 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature