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 (M pro) 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. The low HOMO–LUMO gap implies that Rm3 is chemically active and MEP analysis shed light on the possible regions of electronic charge distribution. From the docking results, the analogue compound Rm5 has been identified to exhibit effective inhibitory effect with higher binding affinity (−7.8 kcal mol−1). Most of the docked compounds, however, were found to exhibit good drug-likeness properties and hence could serve as potential candidates against SARS-CoV-2 Corona virus.