Natural phytochemicals: Potential anti-HCV targets in silico approach

ABSTRACT

Objective: To identify phytochemicals as NS5B inhibitors against viral NS5B polymerase in silico model. The NS5Bpolymerase is a hepatitis C virus (HCV) protein involved in the HCV replication. HCV infection can cause progressiveliver damage.Material and Methods: Molecular docking method is used to identify binding efficiency between the NS5B(PDB ID 3UPI) and the ligands (phytochemicals), i.e., Gallic acid, Catechin, Resveratrol, Apigenin, and Silibinin.Molinspiration tool is also used to determine the druglikeness properties of ligands (Lipinski’s rules of five). Thedocking results were compared to the reference ligand, Dasabuvir.Results: The molecular docking study revealed that all phytochemicals were formed complex with the HCV NS5Bpolymerase via hydrogen bonding interactions. The phytochemicals showed good binding efficacy with the dockingscore gallic acid (−5.47 kcal/mol), catechin (−7.31 kcal/mol), resveratrol (−8.14 kcal/mol), apigenin (−8.75 kcal/mol),and silibinin (−10.75 kcal/mol) compared to the reference drug, Dasabuvir (−11.43 kcal/mol).Conclusion: The docking results suggested that all phytochemicals showed good binding affinity against hepatitisNS5B polymerase which might be due their antiviral properties.