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Review Article

结核分枝杆菌中的烯丙基-[酰基载体蛋白]还原酶（InhA）抑制的结构基础

卷 27, 期 5, 2020

页: [745 - 759] 页: 15

弟呕挨: 10.2174/0929867326666181203125229

价格: $65

摘要

背景：反式烯基-[酰基载体蛋白]还原酶（InhA）是开发抗结核药物的核心蛋白。该酶是前药异烟肼的靶标，异烟肼被过氧化氢酶过氧化物酶（KatG）催化而变得有活性。目的：我们的目标是从一般方面开始，对InhA的研究进行综述，重点是最近的结构研究，重点是涉及InhA和抑制剂的复合物的晶体结构。 方法：我们从文献综述开始，然后描述有关InhA晶体结构的最新研究。我们使用此结构信息来描述蛋白质-配体相互作用。我们还分析了抑制InhA的结构基础。此外，我们描述了基于配体的晶体学位置预测结合亲和力的计算方法的应用。 结果：与抑制剂复合物的结构分析表明，关键残基负责针对InhA的特异性。大多数分子间相互作用涉及疏水残基，但有两个残基，即残基Ser 94和Tyr158。相互作用的研究表明，在耐异烟肼分枝杆菌的InhA基因突变中发现了许多抑制剂结合的关键残基。结核。对InhA的结合亲和力的计算预测表明与实验值存在中等的上坡关系。 结论：对涉及InhA抑制剂的结构的分析表明，对这些分子进行小的修饰可调节其抑制作用，可用于设计针对多药耐药菌株的新型抗结核药物。

关键词: 晶体结构，蛋白质-配体相互作用，反式烯酰-[酰基载体蛋白]还原酶，药物设计，InhA抑制剂，酶。

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