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首页> 外文期刊>Medicinal chemistry research: an international journal for rapid communications on design and mechanisms of action of biologically active agents >Benzimidazole derivatives: synthesis, leishmanicidal effectiveness, and molecular docking studies
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Benzimidazole derivatives: synthesis, leishmanicidal effectiveness, and molecular docking studies

机译：苯并咪唑衍生物：合成，杀菌作用和分子对接研究

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摘要

Leishmanolysin GP63 is a zinc metallopro-tease, expressed at the surface of Leishmania promastig-otes. Studies on this protein are hindered as only a limited number of effective non-toxic inhibitors of this drug target are known. Present study describes the identification of a variety of 2-aryl- and 5-nitro-2-arylbenzimidazoles as new GP63 inhibitors. All the compounds were tested for in vitro activity against the promastigote form of Leishmania major and showed very good activity. 2-(Thiophen-2-yl)-lH-benzimidazole (19) and 2-(1H-indol-3-yl)-5-nitro-lH-benzimidazole (34) with IC50 value of 0.62 mug/mL were identified as lead of this library. Molecular docking studies were performed on binding site of GP63 to study the binding mode of compounds. The results of both in vitro and in silico studies clearly indicated that benzimidazoles may serve as new drug candidates in the combat against leishmaniasis.
机译：利什曼球菌溶血素GP63是锌金属蛋白酶，在利什曼原虫前鞭毛体的表面表达。由于仅知道该药物靶标的有限数量的有效无毒抑制剂，因此对该蛋白的研究受到了阻碍。本研究描述了鉴定各种2-芳基-和5-硝基-2-芳基苯并咪唑类化合物作为新的GP63抑制剂。测试了所有化合物对利什曼原虫的前鞭毛体形式的体外活性，并显示出非常好的活性。将IC50值为0.62杯/毫升的2-（噻吩-2-基）-1H-苯并咪唑（19）和2-（1H-吲哚-3-基）-5-硝基-1H-苯并咪唑（34）鉴定为该库的负责人。在GP63的结合位点进行了分子对接研究，以研究化合物的结合方式。体外和计算机模拟研究的结果清楚地表明，苯并咪唑类药物可作为对抗利什曼病的新药。

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