Exploring the Potential of Chromones as Inhibitors of Novel Coronavirus Infection Based on Molecular Docking and Molecular Dynamics Simulation Studies

Abstract

The COVID-19 has been declared a global pandemic by the WHO. There are no approved drugs to treat the disease in the present scenario, by which there is an urgent need for best-suited antiviral therapy against COVID-19. Natural compounds (Chromone) have a significant effect on treating COVID-19 and other diseases. Chromone compounds can be used as an adjunctive treatment for SARS‐CoV‐2 infection. Herein, we have applied a bioinformatics approach to check out the lead molecule's binding capabilities to that of H-Bonding with THE 638 and TYR 612, PI Bonding with VAL622 VAL 610 and PRO 295, that interact with specifically defined residues in substrate binding cavity. Further, molecular simulation studies have been performed that revealed that the ligand's binding made the substrate more fluctuating and dynamic. The study affirms that the Chromone may serve as an effective tool to fight COVID-19 disease having promising binding activities.