Exploring the Potential Role of Theaflavin-3,3′-Digallate in Inhibiting Various Stages of SARS-CoV-2 Life Cycle: An In-Silico Approach

IntroductionTheaflavins belong to the class of polyphenols that are predominantly found in black tea. The major derivatives theaflavins tea theaflavin (TF1), theaflavin-3-gallate (TF2A), theaflavin-3′-gallate (TF2B), and theaflavin-3,3′-digallate (TF3). Theaflavin-3,3′-digallate (TF3) is a natural compound present known possess antiviral activity. This study had attempted explore potential role TF3 inhibiting various stages SARS-CoV-2 life cycle.MethodsMolecular docking studies along with positive controls was performed on eight different targets followed by binding free energy (MM-GBSA) calculations. docked complexes favourable results were subjected molecular dynamics (MD) simulation assess stability dock complex. Finally, all taken for ADMET analysis.ResultsThe compared against controls. showed highest formed more stable interactions longer duration MD simulations CLpro, RdRp, helicase spike protein. Also, promising in-silico profile further warrants exploration this through in-vitro in-vivo methods.ConclusionThrough study, we tried evaluate theaflavin-3,3’-digallate multiple SARS-CoV-2, which obtained pharmacodynamic pharmacokinetic parameters, give ray hope as therapeutic drug rapidly spreading disease. search curative therapy still ongoing. preliminary analysis offers ending devasting pandemic.