Molecular docking study ON NS5B polymerase of hepatitis c virus by screening of volatile compounds from Acacia concinna and ADMET prediction

Abstract

Hepatitis C virus (HCV) is one of the major causes of chronic liver diseases such as cirrhosis apparently leading to liver failure or liver cancer. HCV is the leading cause of liver transplantation and there is no unique effective drug for all hepatitis genotypes. The protein NS5B polymerase is a RNA-dependent RNA polymerase that contributes to the replication of viral RNA. By inhibiting the function of non structural protein 5B (NS5B) polymerase, the viral RNA of HCV fails to replicate. The present study deals with the development of HCV replication inhibitors by the volatile compounds extracted from the plant Acacia concinna belonging to family Acaciaceae which is followed by molecular docking against NS5B polymerase (PDB ID:- 4EO6). Molecular docking studies were performed using iGEMDOCK module and the Absorption Distribution Metabolism Excretion Toxicity (ADMET) properties of the best molecule that fits with NS5B polymerase was predicted using admetSAR database. The interaction of the extracted compounds showed their antiviral properties against NS5B polymerase which could be used for further analysis to inhibit HCV replication.