Quantitative structure-activity relationships (QSARs) and pharmacophore modeling for human African trypanosomiasis (HAT) activity of pyridyl benzamides and 3-(oxazolo[4,5-b]pyridin-2-yl)anilides

In the present work, quantitative structure-activity relationship and pharmacophore modeling analysis were performed for human African trypanosomiasis healing activity of pyridyl benzamides (dataset-1) and 3-(oxazolo[4,5-b]pyridin-2-yl)anilides (dataset-2). For quantitative structure-activity relationship analysis, a pool of descriptors (mono-dimensional to three-dimensional) was generated, followed by descriptor reduction using objective and subjective feature selection. Multiple splitting was employed for the generation of multiple quantitative structure-activity relationship models to get maximum information about the descriptors that have correlation with the HAT activity of pyridyl benzamides and 3-(oxazolo[4,5-b]pyridin-2-yl)anilides. The genetic algorithm-multilinear regression quantitative structure-activity relationship models have excellent statistical robustness with good external predictive ability. The pharmacophore model and quantitative structure-activity relationship analyses furnished complementary and consensus results to each other.