In silico docking study of selected compounds for its hepatoprotective activity

Abstract

Liver fibrosis is a condition characterized by the excessive accumulation of scar tissue in the liver. It is typically caused by chronic liver diseases, such as chronic viral hepatitis (e.g., hepatitis B and C), alcoholic liver disease, non-alcoholic fatty liver disease (NAFLD), autoimmune hepatitis, and certain genetic conditions. Ephrin receptor A2 (EphA2) is identified as potential anti-inflammatory target which influences inflammatory process and immune response, impacting the recruitment and activation of immune cells and as a host cofactor for Hepatitis C Virus (HCV) entry. Andrographolide a diterpenoid lactone, Scoulerine a natural alkaloid possess anti-inflammatory activity. The present work was done to evaluate anti-inflammatory activity of andrographolide and scoulerine using software Autodock 4.2. Phyto-constituents were fetched from the PubChem database. 3D structure of EphA2 were downloaded from Protein Data Bank (PDB). Among two phyto compounds, andrographolide had highest binding energy of -7.58 which is a clear evident of potential anti-inflammatory activity and prevent hepatic fibrosis. The active site of the target protein was predicted by using CASTP (Computed atlas of surface topography of proteins). Protein ligand interaction information is obtained by Protein ligand interaction profiler.