Quantitative Structure-Activity Relationship and Docking Studies on a Series of Oxadiazole and Triazole Substituted Naphthyridines as HIV-1 Integrase Inhibitors

Author(s): Basheerulla Shaik, Vijay Agrawal, Satya P. Gupta, Urvana Menon

Journal Name: Letters in Drug Design & Discovery

Volume 14 , Issue 1 , 2017

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Abstract:

A quantitative structure-activity relationship (QSAR) study has been conducted on a series of oxadiazole and triazole substituted naphthyridines as HIV-1 integrase inhibitors. A multiple linear regression (MLR) analysis showed that the HIV-1 inhibition potency of the compounds was primarily governed by their molecular size and thus there could be dispersion interaction between the inhibitors and the enzyme. Using the MLR model, a few new compounds having the higher potency than the compounds in the existing series of oxadiazole and triazole substituted naphthyridines were predicted. When a docking study was performed on these predicted compounds with the enzyme (PDB id: 1BL3), almost all the compounds were also found to form several hydrogen bonds with the receptor as well as to have some hydrophobic interactions. The most active compound in the series was, however, found to have slightly different interactions and these different interactions were probably the reason for its better activity. Our predicted compounds were also found to have much higher potency than the FDA approved two compounds, raltegravir and elvitegravir

Keywords: Quantitative structure-activity relationship (QSAR) study, oxadiazole substituted naphthyridines, triazole substituted naphthyridines, docking, HIV-1 integrase inhibitors.

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Article Details

VOLUME: 14
ISSUE: 1
Year: 2017
Published on: 28 November, 2016
Page: [10 - 27]
Pages: 18
DOI: 10.2174/1570180813666160610090525
Price: $65

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