Abstract

SCREENING OF H1N1 NEURAMINIDASE INHIBITORS EMPLOYING PHYTOCHEMICALS OBTAINED FROM MANGIFERA INDICA: A MOLECULAR DOCKING STUDY

Rupchand Pandit* and Amiya Kumar Ghosh

ABSTRACT

Swine Flu is a seasonal viral infectious disease caused due to H1N1. The aim of the present study is to identify natural compounds found in dietary resources that can inhibit neuraminidase, a protein that plays a crucial role in the H1N1 infection and invasion into the human host tissues. The X-Ray Crystallographic structure of the protein Neuraminidase was retrieved from RCSB-PDB (PDB ID: 3B7E) and 3D structures of the selected ligands were prepare by chemsketch and then minimize the free energy and save as PDB file. Docking studies are performed using Auto Dock Vina to study the interactions of the protein with the ligands. Control of phenolic derivatives inhibitors release through the inhibition of neuraminidase has been identified as a potential target for the treatment of H1N1 influenza disease. We have employed molecular dynamics simulation techniques to optimize the H1N1 influenza neuraminidase X-ray crystal structure. Molecular docking of the compounds revealed the possible binding mode. The compounds having affinity towards the protein‟s active site region were identified. Docking results indicate that all the compounds interact with neuraminidase with varied binding energies. Our further studies suggest that the activity of neuraminidase can be inhibited by Mangiferin since they have a better binding energy and interact with active site residues.

Keywords: Auto Dock, Docking, H1N1, Influenza, Neuraminidase, Swine flu.