Exploring QSAR for Antimalarial Activities and Drug Distribution within Blood of a Series of 4-Aminoquinoline Drugs Using Genetic-MLR

الملخص EN

Malaria has been one of the most significant public health problems for centuries.

QSAR modeling of the antimalarial activity and blood-to-plasma concentration ratio of Chloroquine and a new series of 4-aminoquinoline derivatives were developed using genetic algorithms with multiple linear regression (GA-MLR) method.

We obtained two different models against Chloroquine-sensitive (3D7) and Chloroquine-resistant (W2) strains of Plasmodium falciparum with good adjustment levels.

Drug distribution in blood, defined as drug blood-to-plasma concentration ratio (Rb), is related to molecular descriptors.

Leave-many-out (LMO) and Y-randomization methods confirmed the models' robustness.