Screening and molecular docking of selected phytochemicals against NS5B polymerase of hepatitis c virus

Abstract

Hepatitis C virus (HCV) has major role in spreading of liver diseases worldwide. The HCV nonstructural NS5B is a polymerase (RdRp) that is present at the carboxylic-end of the polyprotein chain. It is essential and most important for the replication cycle. In current study, the potential of 100 phytochemicals against HCV NS5B polymerase was determined. Phytochemical structures were retrieved from PubChem database. The phytochemicals were docked with the NS5B active site amino acids, in order to discover their attractions as inhibitors. After docking, molecules with top five conformations were selected from 100 molecules by docking scores and RMSD values. The results demonstrated strong interactions of phytochemicals with the NS5B. The selected compounds with best docking scores and RMSD were found to be glycitein, ferulic acid, eugenol, 1-octanol and sebacic acid. These were further evaluated through Lipinski’s rule of five to explore their molecular properties and drug-likeliness characteristics and all five selected phytochemicals were found to have drug-likeliness characteristics. Further, according to ADME analysis, the ferulic acid, 1-octanol and eugenol were found to be nontoxic, non-carcinogenic and have the ability to cross the blood brain barriers. Therefore, these phytochemicals could be strong drug candidates for HCV NS5B.