Abstract
In the present study, we have carried out extensive GUSAR and conventional 3D QSAR analyses of 49 synthetic prodiginines possessing moderate to high activities against multi drug resistant strain of Plasmodium falciparum. 2D and 3D descriptors, various statistical parameters, viz. R (2), R (adj) (2) , standard error, Y-randomization, etc., were checked to build successful QSAR model. The best four parametric GA-MLR 3D-QSAR model was found to have R (train) (2) = 0.84; R (adj) (2) = 0.83. GUSAR analysis was performed to vindicate the QSAR results and get additional results. The consensus GUSAR model based on QNA descriptor is found to have R (train) (2) = 0.80 and Q (train) (2) = 0.76. The analyses reveal that certain groups/atoms like -F, benzylic -CH2- and -OCH3 play crucial role in deciding the antimalarial activity of prodiginines. The analyses could be useful to improve the antimalarial activity of these biologically privileged molecules.