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, Satya P. Gupta

Journal Name: Letters in Drug Design & Discovery

Volume 13 , Issue 8 , 2016


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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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Article Details

VOLUME: 13
ISSUE: 8
Year: 2016
Published on: 25 August, 2016
Page: [757 - 770]
Pages: 14
DOI: 10.2174/1570180813666160815122359
Price: $65

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