Natural phytochemicals: Potential anti-HCV targets in silico approach
Journal of Applied Pharmaceutical Science
Objective: To identify phytochemicals as NS5B inhibitors against viral NS5B polymerase in silico model. The NS5B polymerase is a hepatitis C virus (HCV) protein involved in the HCV replication. HCV infection can cause progressive liver 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
... ol is also used to determine the druglikeness properties of ligands (Lipinski's rules of five). The docking results were compared to the reference ligand, Dasabuvir. Results: The molecular docking study revealed that all phytochemicals were formed complex with the HCV NS5B polymerase via hydrogen bonding interactions. The phytochemicals showed good binding efficacy with the docking score: 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 hepatitis NS5B polymerase which might be due their antiviral properties.