MOE-Dock (Docking software) was used to predict the binding modes of 10 novel and potent 5-substituted amino-2,4-diamino-8-chloropyrimido-[4,5-b]quinolines (compounds I-X) as part of our antimalarial drug development programme. This was done by analyzing the interaction of these compounds with the active sites of 11 enzymes present in Plasmodium falciparum and based on this, effective binding was observed to enzyme P. falciparum glutathione reductase (PfGR). The binding scores for compounds I-X with PfGR were also congruent with their antimalarial activity. Three additional analogs were then designed and synthesized based on the above docking study and the pharmacophoric requirements for this class.

中文翻译：

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新型5-杂芳基氨基-2,4-二氨基-8-氯嘧啶-[4,5-b]喹啉的对接研究和开发作为潜在的抗疟药。

我们使用MOE-Dock（Docking软件）来预测10种新颖且有效的5-取代的氨基-2,4-二氨基-8-氯嘧啶基-[4,5-b]喹啉（化合物IX）的结合模式抗疟疾药物开发计划。通过分析这些化合物与恶性疟原虫中存在的11种酶的活性位点之间的相互作用来完成此操作，并据此观察到与恶性疟原虫谷胱甘肽还原酶（PfGR）的有效结合。化合物IX与PfGR的结合分数也与其抗疟活性一致。然后，根据上述对接研究和该类别的药效学要求，设计并合成了三个其他类似物。