Quinoxalines against Leishmania amazonensis: SAR study, proposition of a new derivative, QSAR prediction, synthesis, and biological evaluation

Neglected tropical diseases, such as leishmaniasis, lead to serious limitations to the affected societies. In this work, a structure–activity relationship (SAR) study was developed with a series of quinoxaline derivatives, active against the promastigote forms of Leishmania amazonensis. As a result, a new quinoxaline derivative was designed and synthesized. In addition, a quantitative structure–activity relationship (QSAR) model was obtained [pIC(50) = − 1.51 − 0.96 (E(HOMO)) + 0.02 (PSA); N = 17, R(2) = 0.980, R(2)(Adj) = 0.977, s = 0.103, and LOO-cv-R(2) (Q(2)) = 0.971]. The activity of the new synthesized compound was estimated (pIC(50) = 5.88) and compared with the experimental result (pIC(50) = 5.70), which allowed to evaluate the good predictive capacity of the model.