Title:Quantitative Structure-Activity Relationship and Docking Studies on a Series of Oxadiazole and Triazole Substituted Naphthyridines as HIV-1 Integrase Inhibitors
Volume: 14
Issue: 1
Author(s): Basheerulla Shaik, Vijay Agrawal, Satya P. Gupta and Urvana Menon
Affiliation:
Keywords:
Quantitative structure-activity relationship (QSAR) study, oxadiazole substituted naphthyridines, triazole substituted
naphthyridines, docking, HIV-1 integrase inhibitors.
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
