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Review Article

识别针对神经炎症的新候选药物的计算策略

卷 29, 期 27, 2022

发表于: 30 March, 2022

页: [4756 - 4775] 页: 20

弟呕挨: 10.2174/0929867329666220208095122

价格: $65

摘要

在过去的几十年中，计算方法的应用越来越多，这极大地改变了新治疗实体的发现和商业化过程。在神经炎症领域尤其如此，其中特殊的解剖学定位和血脑屏障的存在使得必须从发现管道的早期阶段对候选者的物理化学性质进行微调。因此，本综述的目的是向读者提供神经炎症的一般概述，以及可用于发现和设计控制神经炎症的小分子的最常见的计算策略，特别是那些基于治疗目的的生物靶点的三维结构知识的计算策略。因此，将讨论用于描述分子识别机制的技术，例如分子对接和分子动力学，并强调其优点和局限性。最后，我们报告了几个案例研究，其中计算方法已被应用于神经炎症的药物发现，重点是过去十年进行的研究。

关键词: 神经炎症，药物设计，分子建模，分子对接，分子动力学，BBB渗透。

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