Natural phytochemicals: Potential anti-HCV targets in silico approach

2019 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
more » ... 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.
doi:10.7324/japs.2019.90813 fatcat:ojs3zsvbevg6hfb3kdrlafd7qu