QSAR Study on Diketo Acid and Carboxamide Derivatives as Potent HIV- 1 Integrase Inhibitor
Arodola Olayide Adebimpe,
Radha Charan Dash,
Mahmoud E. S. Soliman.
Herein, we present a validated predictive QSAR model to provide more insight into the relationship between
the molecular properties of diketo acid and carboxamide derivatives as well as HIV-I integrase inhibition. A set of 40
diketo acid and carboxamide derivatives possessing integrase inhibitory activity was subjected to 2D-QSAR using Discovery
studio V3.5. The QSAR results presented here were based on a genetic function algorithm (GFA) approach. Logarithmic
inverse values of IC50 (µM) were taken as the dependent variables, and physicochemical parameters were taken as
the independent variable. A suitable set of molecular descriptors was calculated using GFA approach (max 500 generations).
Results showed that radius of gyration, Zagreb index, Wiener index and minimized energy are statistically significant
with the correlation coefficient value of 0.820 and play an important role in HIV-1 integrase inhibition.
Keywords: Diketo acid, carboxamide, 2D-QSAR, GFA, Integrase inhibitor.
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