4.7 Article

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

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SCIENTIFIC REPORTS
卷 13, 期 1, 页码 -

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NATURE PORTFOLIO
DOI: 10.1038/s41598-023-45436-1

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Neglected tropical diseases, such as leishmaniasis, have significant impacts on affected societies. This study focused on the relationship between quinoxaline derivatives and the activity against Leishmania amazonensis. A new derivative was designed and synthesized, and a quantitative structure-activity relationship model was established, showing good predictive capacity.
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-Adj(2) = 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.

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