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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.

QSAR ; Pharmacophore model ; Human African trypanosomiasis (HAT) ; Pyridyl benzamides ; 3-(Oxazolo[4 ; 5-b]pyridin-2-yl)anilides

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