QSAR studies of some side chain modified 7-chloro-4-aminoquinolines as antimalarial agents

Abstract

The quantitative structure–activity relationship (QSAR) analyses were carried out for a series of new side chain modified 4-amino-7-chloroquinolines to find out the structural requirements of their antimalarial activities against both chloroquine sensitive (HB3) and resistant (Dd2) Plasmodium falciparum strain. The statistically significant best 2D QSAR models for Dd2, having correlation coefficient (r2) = 0.9188 and cross validated squared correlation coefficient (q2) = 0.8349 with external predictive ability (pred_r2) = 0.7258 and for HB3, having r2 = 0.9024, q2 = 0.8089 and pred_r2 = 0.7463 were developed by multiple linear regression coupled with genetic algorithm (GA–MLR) and stepwise (SW–MLR) forward algorithm, respectively. The results of the present study may be useful on the designing of more potent analogues as antimalarial agents.

Keywords

• QSAR
• 7-Chloro-4-aminoquinolines
• Antimalarials
• MLR
• Genetic algorithm