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General Review Article

计算策略揭示配体对高度相似的蛋白质目标选择性的结构决定因素。

卷 21, 期 1, 2020

页: [76 - 88] 页: 13

弟呕挨: 10.2174/1389450120666190926113524

价格: $65

摘要

背景：候选药物的选择性差可能导致毒性和副作用，导致高达60％的失败率，因此，选择性一直很重要，并且对药物发现具有挑战性。目的：为了找到针对非常相似的蛋白质靶标的高度特异性的小分子，始终采用多种策略，包括（1）利用结合袋的不同形状来避免空间位阻； （2）增加对喜欢的残基的结合亲和力； （3）通过对目标的变构调节来达到选择性； （4）稳定蛋白质靶标的失活构象，（5）占据单个靶标的双重结合口袋。结论：在本综述中，我们总结了计算策略及其在设计选择性配体中的成功应用实例，目的是为不断发展的药物开发实践提供见识，并启发药用化学家利用计算策略避免由于配体的低选择性而引起的潜在副作用。

关键词: 计算策略，变构调控，选择性机制，药物开发，毒性，药物发现.

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