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Letters in Drug Design & Discovery

Editor-in-Chief

ISSN (Print): 1570-1808
ISSN (Online): 1875-628X

QSAR and Molecular Modeling Studies on a Series of Indole-based Pyridone Analogues as HCV NS5B Polymerase Inhibitors

Author(s): Neelu Singh, Basheerulla Shaik, Neeraj Agrawal, Anita K, Vijay K. Agrawal and Satya P. Gupta

Volume 13, Issue 8, 2016

Page: [757 - 770] Pages: 14

DOI: 10.2174/1570180813666160815122359

Price: $65

Abstract

Quantitative structure-activity relationship (QSAR) and molecular modeling studies have been performed on a series of indole-based pyridone analogues as hepatitis C virus (HCV) NS5B polymerase inhibitors. A multiple linear regression (MLR) analysis has shown that the presence of hydrogen- bond donors in the molecule plays a negative role, but the substituents present on the indole ring sterically favor the activity of indole-based pyridine analogues. Using the MLR analysis model, some new analogues of indole-based pyridone with better potency have been predicted. Docking study has been performed on all the predicted compounds to study their binding modes with the receptor.

Keywords: Indole-based pyridone analogues, Hepatitis C virus inhibitors, NS5B polymerase inhibitors, Quantitative structureactivity relationships, Molecular docking.

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