Abstract
INSILICO DOCKING AND MOLECULAR DYNAMIC SIMULATION STUDIES OF NS3 PROTEASE FROM HEPATITIS C VIRUS

Anjoomaara Patel, Riya Patel, Mahammadhussain Memon, *Sharav Desai and Dhananjay Meshram

ABSTRACT

Hepatitis is defined as the inflammation of the liver and the major causes behind it are heavy alcohol use, drugs, and toxins, autoimmune conditions. However, the major cause of hepatitis is a viral infection and is referred to as viral Hepatitis. The most common types of viral hepatitis are Hepatitis A, Hepatitis B, Hepatitis C, and other two Hepatitis D and Hepatitis E are less frequent common. In this research work, we have tried a novel approach to discover a natural compound that can come out as a therapeutic agent for Hepatitis C viral infection. We have considered protease NS3 of the virus as one of the potent drug targets as it is responsible for the production of viral components and replication. For this, we initially searched 162 natural components with different antiviral activity. The the2D structures of these compounds were retrieved from the PubChem database. Molecular docking, ADMET profiling, and Molecular dynamic studies were conducted using various virtual tools. By performing the above studies and considering parameters within the limit we found one compound named Taxifolin. Molecular dynamic simulation studies of the taxifolin in complex with the PDB structure of NS3 Protease of HCV (PDB ID: 1W3C) were carried out and the Parameters like RMSD, RMSF, and radius of gyration were observed to understand the fluctuations. Also, the protein-ligand interaction studies were conducted. Based on our studies we propose Taxifolin to be a potent inhibitor of HCV NS3 protease for the treatment of HCV infections.

Keywords: Molecular Docking, MD simulation, HCV, NS3 Protease, VMD and NAMD, RMSD, Taxifolin.


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