Molecular Docking, Synthesis and In Vitro Antiplasmodium Assay of Monoketone Curcumin Analogous from 2-Chlorobenzaldehyde

IF 1 Q4 CHEMISTRY, MULTIDISCIPLINARY
Chessy Rima Mustika, Endang Astuti, Muhammad Idham Darussalam Marjan
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引用次数: 0

Abstract

This research aimed to develop new curcumin analogous as antiplasmodium candidates. Six curcumin analogous (1-6) were proposed and docked against three Plasmodium falciparum receptors, namely PfENR, PfLDH, and PfATP6. The docking studies were carried out to predict the interaction among the compounds and receptors as well as their binding affinity. Three curcumin analogous (3, 4, and 6), which displayed specific interactions with the target receptors and possessed the lowest binding affinity were further proceeded to synthesis and in vitro antiplasmodium assay. Synthesis of the analogous 3, 4, and 6 was carried out from 2-chlorobenzadehyde via aldol condensation reaction and the products were obtained in good yields. Their in vitro antiplasmodium activities were then evaluated against P. falciparum FCR3 and 3D7 strains. The results showed that analogous 3, 4, and 6 were active against both strains with low levels of resistance. The in silico evaluation of the physicochemical and pharmacokinetic parameters showed that curcumin analogous displayed a better ADMET profile than curcumin, demonstrating the great potential of the developed curcumin analogous as antiplasmodium candidates.
2-氯苯甲醛单酮姜黄素类似物的分子对接、合成和体外抗疟原虫试验
这项研究旨在开发新的姜黄素类似物作为抗疟原虫候选药物。研究人员提出了六种姜黄素类似物(1-6),并与三种恶性疟原虫受体(即 PfENR、PfLDH 和 PfATP6)进行了对接。对接研究旨在预测化合物与受体之间的相互作用及其结合亲和力。三个姜黄素类似物(3、4 和 6)与目标受体有特异性相互作用,且结合亲和力最低,因此进一步进行了合成和体外抗疟原虫试验。类似物 3、4 和 6 的合成是以 2-氯苯甲醛为原料,通过醛醇缩合反应进行的。然后评估了它们对恶性疟原虫 FCR3 和 3D7 菌株的体外抗疟原虫活性。结果表明,类似物 3、4 和 6 对这两种菌株的抗药性都很低。对理化和药代动力学参数的硅学评估表明,姜黄素类似物的 ADMET 特性优于姜黄素,这表明所开发的姜黄素类似物具有作为抗疟候选药物的巨大潜力。
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来源期刊
Indonesian Journal of Chemistry
Indonesian Journal of Chemistry CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
2.30
自引率
11.10%
发文量
106
审稿时长
15 weeks
期刊介绍: Indonesian Journal of Chemistry is a peer-reviewed, open access journal that publishes original research articles, review articles, as well as short communication in all areas of chemistry, including educational chemistry, applied chemistry, and chemical engineering.
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