Author:
Silva de Jesus Passaes Anna Carolina,Arantes Dantas Juliana,Landim Lopes Fernanda,Pereira Sangi Diego,Girão Albuquerque Magaly,Vataru Nakamura Celso,Yoneda Julliane
Abstract
AbstractNeglected 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.
Publisher
Springer Science and Business Media LLC
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