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

Bioflavonoids are the largest group of plant-derived polyphenolic compounds with diverse biological potential and have also been proven efficacious in treatment Severe Acute Respiratory Syndrome (SARS) Middle East (MERS). The present investigation validates molecular docking, simulation, MM-PBSA studies fifteen bioactive bioflavonoids derived from plants as a plausible antiviral COVID-19. Molecular docking for 15 flavonoids on three SARS CoV-2 proteins, non-structural protein-15 Endoribonuclease (NSP15), receptor-binding domain spike protein (RBD S protein), main protease (Mpro/3CLpro) were performed selected protein-ligand complexes subjected to Dynamics simulations. dynamics trajectories free energy calculation by method. All further assessed their effectiveness adjuvant therapy network pharmacology analysis target proteins. suggests involvement modulation multiple signaling pathways like p53, FoxO, MAPK, Wnt, Rap1, TNF, adipocytokine, leukocyte transendothelial migration which plays significant role immunomodulation, minimizing oxidative stress inflammation. simulation illustrated glycyrrhizic acid, amentoflavone, mulberroside inhibiting key SARS-CoV-2 proteins these results could be exploited designing future ligands natural sources.