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7-氯-4-(2-(取代亚苄基)肼基)喹啉的设计、合成、抗疟活性及对接研究。

Design, Synthesis, Antimalarial Activity and Docking Study of 7-Chloro-4- (2-(substituted benzylidene)hydrazineyl)quinolines.

机构信息

Department of Pharmaceutical Sciences, Dibrugarh University, Dibrugarh-786 004, Assam, India.

出版信息

Med Chem. 2020;16(7):928-937. doi: 10.2174/1573406415666190806154722.

Abstract

BACKGROUND

Malaria is a growing infectious disease burden due to the increasing emergence of resistant strains of Plasmodium falciparum. Because of the limited therapeutic efficacy of available antimalarial drugs, the development of potent antimalarial drug agents is therefore an urgent requirement to fight against resistant malaria.

OBJECTIVE

The objective of this work was to develop novel quinoline-baed antimalarial agents that would be active against resistant P. falciparum malaria.

METHODS

Some 7-chloro-4-(2-(substituted benzylidene)hydrazineyl)quinolines were synthesized for the evaluation of their potential as possible antimalarial agents, particularly against resistant malaria. The antimalarial activity of synthesized compounds was evaluated in vitro against bloodstage parasites of P. falciparum. Further, molecular docking and drug-likeness including ADMET (Absorption, Distribution, Metabolism, Elimination and Toxicity) studies were also carried out using in silico tools.

RESULTS

Results reveal the in vitro antimalarial activity of synthesized 7-chloro-4-(2-(substituted benzylidene)hydrazineyl)quinolines against P. falciparum. The docking study investigates the antimalarial effectiveness of synthesized quinolines as novel plasmepsin 2 inhibitors. Drug-likeness prediction exhibits acceptable drug-likeness and ADMET properties.

CONCLUSION

Based upon our findings, it is concluded that the molecular scaffold of 7-chloro-4-(2- (substituted benzylidene)hydrazineyl)quinolines may be used as a lead structure for further modifications in the search of more potent antimalarial drug molecules.

摘要

背景

由于恶性疟原虫抗药性菌株的不断出现,疟疾成为一种日益严重的传染性疾病负担。由于现有抗疟药物的治疗效果有限,因此迫切需要开发有效的抗疟药物来对抗耐药性疟疾。

目的

本工作旨在开发新型基于喹啉的抗疟药物,以对抗耐药性恶性疟原虫疟疾。

方法

合成了一些 7-氯-4-(2-(取代亚苄基)腙基)喹啉,以评估其作为可能的抗疟药物,特别是针对耐药性疟疾的潜在活性。合成化合物的抗疟活性在体外对恶性疟原虫的血期寄生虫进行了评估。此外,还使用计算机模拟工具进行了分子对接和药物相似性(包括吸收、分布、代谢、消除和毒性)研究。

结果

结果显示,合成的 7-氯-4-(2-(取代亚苄基)腙基)喹啉在体外对恶性疟原虫具有抗疟活性。对接研究考察了合成喹啉作为新型裂殖体蛋白酶 2 抑制剂的抗疟效果。药物相似性预测显示具有可接受的药物相似性和 ADMET 特性。

结论

根据我们的研究结果,我们得出结论,7-氯-4-(2-(取代亚苄基)腙基)喹啉的分子骨架可作为进一步修饰的先导结构,以寻找更有效的抗疟药物分子。

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