Exploring QSAR for Antimalarial Activities and Drug Distribution within Blood of a Series of 4‐Aminoquinoline Drugs Using Genetic‐MLR
Amir Najafi, Soheil Sobhanardakani, Mehdi Marjani · Journal of Chemistry · 2012
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.