Molecular Simulation Study on Bentysrepinine Metabolites Improving Binding Affinity of HBV DNA Polymerase

ObjectiveTo study the effect of bentysrepinine (Y101) metabolites on improving binding affinity of HBV DNA polymerase.MethodsThe binding mode of Y101 and its metabolites with DNA polymerase has been driven by hydrophobic interaction.ResultsTwo compounds, T2 and T4, exhibited the improvement of the binding affinity to HBV DNA polymerase protein, which suggests that the inhibitory activity against HBV DNA polymerase protein can be enhanced.ConclusionThe variant docking poses of T2 and T4 might imply the novel recognition of inhibitory effects of T2 and T4, in comparison with Y101.