Computational and network pharmacology analysis of bioflavonoids as possible natural antiviral compounds in COVID-19.

ABSTRACT: Bioflavonoids are the largest group of plant-derived polyphenolic compounds with diverse biological potential and have also been proven efficacious in the treatment of Severe Acute Respiratory Syndrome (SARS) and Middle East Respiratory Syndrome (MERS). The present investigation validates molecular docking, simulation, and MM-PBSA studies of fifteen bioactive bioflavonoids derived from plants as a plausible potential antiviral in the treatment of COVID-19. Molecular docking studies for 15 flavonoids on the three SARS CoV-2 proteins, non-structural protein-15 Endoribonuclease (NSP15), the receptor-binding domain of spike protein (RBD of S protein), and main protease (M^pro/3CL^pro) were performed and selected protein-ligand complexes were subjected to Molecular Dynamics

SUBMITTER: Patil R 

PROVIDER: S-EPMC7756171 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature