Antimalarial activity: A QSAR modeling using CODESSA PRO software

A quantitative structure–activity relationship (QSAR) modeling of the antimalarial activity of two diverse sets of compounds for each of two strains D6 and NF54 of Plasmodium falciparum is presented. The molecular structural features of compounds are presented by molecular descriptors (geometrical, topological, quantum mechanical, and electronic) calculated using the CODESSA PRO software. Satisfactory multilinear regression models were obtained for data sets of the D6 and NF54 strains, with R2 = 0.84 and 0.89, respectively. The models were also satisfactorily validated internally. The descriptors involved in these equations were related to the mechanism of antimalarial protection.

QSAR modeling of the antimalarial activity of two strains D6 and NF54 of Plasmodium falciparum for a diverse set of organic compounds is presented. Satisfactory multilinear regression models (R2 = 0.84 and 0.89) were obtained for D6 and NF54 using molecular structural descriptors calculated solely from the structure of a compound using the CODESSA PRO software. CODESSA PRO Approach: log IC50 (D6 or NF54) = f (molecular structural descriptor).