Departamento de Química, Instituto de Ciência Exatas, Universidade Federal Fluminense, Volta Redonda, 27213-145, Brazil.
Programa de Pós-Graduação em Química, Universidade Federal de São Carlos, São Carlos, 13565-905, Brazil.
Sci Rep. 2023 Oct 24;13(1):18136. doi: 10.1038/s41598-023-45436-1.
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 = - 1.51 - 0.96 (E) + 0.02 (PSA); N = 17, R = 0.980, R = 0.977, s = 0.103, and LOO-cv-R (Q) = 0.971]. The activity of the new synthesized compound was estimated (pIC = 5.88) and compared with the experimental result (pIC = 5.70), which allowed to evaluate the good predictive capacity of the model.
被忽视的热带病，如利什曼病，给受影响的社会带来了严重的限制。在这项工作中，我们对一系列具有抗亚马逊利什曼原虫前鞭毛体活性的喹喔啉衍生物进行了构效关系（SAR）研究。结果，设计并合成了一种新的喹喔啉衍生物。此外，还获得了一个定量构效关系（QSAR）模型[pIC=-1.51-0.96（E）+0.02（PSA）；N=17，R=0.980，R=0.977，s=0.103，和 LOO-cv-R（Q）=0.971]。新合成化合物的活性进行了估计（pIC=5.88），并与实验结果（pIC=5.70）进行了比较，这表明该模型具有良好的预测能力。
