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

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

Volume: 13 Issue: 8

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

Affiliation:

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

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.

Cite this article as:

Singh Neelu, Shaik Basheerulla, Agrawal Neeraj, K Anita, Agrawal K. Vijay and Gupta P. Satya, QSAR and Molecular Modeling Studies on a Series of Indole-based Pyridone Analogues as HCV NS5B Polymerase Inhibitors, Letters in Drug Design & Discovery 2016; 13 (8) . https://dx.doi.org/10.2174/1570180813666160815122359

DOI https://dx.doi.org/10.2174/1570180813666160815122359	Print ISSN 1570-1808
Publisher Name Bentham Science Publisher	Online ISSN 1875-628X