PDF(Pubmed)
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.
摘要：
被忽视的热带病，如利什曼病，导致受影响社会的严重限制。在这项工作中,用一系列喹喔啉衍生物进行了构效关系(SAR)研究，活跃于亚马逊利什曼原虫的原虫形态。因此,设计并合成了一种新的喹喔啉衍生物。此外,获得定量构效关系(QSAR)模型[pIC50=-1.51-0.96(EHOMO)+0.02(PSA);N=17,R2=0.980,R2Adj=0.977,s=0.103,LOO-cv-R2(Q2)=0.971].估算了新合成化合物的活性（pIC50=5.88），并与实验结果（pIC50=5.70）进行了比较。这允许评估模型的良好预测能力。
