{Reference Type}: Journal Article
{Title}: Quinoxalines against Leishmania amazonensis: SAR study, proposition of a new derivative, QSAR prediction, synthesis, and biological evaluation.
{Author}: Silva de Jesus Passaes AC;Arantes Dantas J;Landim Lopes F;Pereira Sangi D;Girão Albuquerque M;Vataru Nakamura C;Yoneda J;
{Journal}: Sci Rep
{Volume}: 13
{Issue}: 1
{Year}: 2023 10 24
{Factor}: 4.996
{DOI}: 10.1038/s41598-023-45436-1
{Abstract}: 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 [pIC50 = - 1.51 - 0.96 (EHOMO) + 0.02 (PSA); N = 17, R2 = 0.980, R2Adj = 0.977, s = 0.103, and LOO-cv-R2 (Q2) = 0.971]. The activity of the new synthesized compound was estimated (pIC50 = 5.88) and compared with the experimental result (pIC50 = 5.70), which allowed to evaluate the good predictive capacity of the model.