INTERNATIONAL JOURNAL OF PHARMACY & LIFE SCIENCES Molecular docking study ON NS5B polymerase of hepatitis c virus by screening of volatile compounds from Acacia concinna and ADMET prediction

内容摘要

Hepatitis C virus (HCV) is one of the major causes of chronic liver diseases such as cirrhosis apparen tly leading to liver failure or liver cancer. HCV is the leading c ause of liver transplantation and there is no uniqu e effective drug for all hepatitis genotypes. The protein NS5B polym erase is a RNA-dependent RNA polymerase that contributes to the replication of viral RNA. By inhibiting the fun ction of non structural protein 5B (NS5B) polymeras e, the viral RNA of HCV fails to replicate. The present study de als with the development of HCV replication inhibit ors by the volatile compounds extracted from the plant Acacia concinna belonging to family Acaciaceae which is followed b y 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 pr edicted using admetSAR database. The interaction of the extracted compounds showed their antiviral properti es against NS5B polymerase which could be used for further analysis to inhibit HCV replication.