Prediction of anti-HIV activity of imidoyl thioureas: QSAR approach

Abstract

AbstractIn pursuit of better anti-human immunodeficiency virus (HIV) agents, quantitative structure-activity relationship (QSAR) studies were performed on a series of imidoyl thiourea (ITU) derivatives using WIN CAChe 6.1. Stepwise multiple linear regression analysis was performed to derive QSAR models, which were further evaluated for statistical significance and predictive power by internal and external validation. The best QSAR model was selected, having correlation coefficient (R) of 0.844 and cross-validated squared correlation coefficient (Q 2 ) of 0.617. The QSAR model reported herein providing interest insight in understanding the hydrophobic, electronic, and structural requirements of anti-HIV activity among the ITU derivatives. The results of the present study may be useful on the designing of more potent ITU analogs as anti-HIV agents.Graphical AbstractThe presence of -CH2- group at A is must for better anti-HIV activity.[IMAGE]