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General Review Article

二吡咯酮代谢物4-氨基安替比林作为大麻素受体1激动剂的计算分析

卷 27, 期 28, 2020

页: [4741 - 4749] 页: 9

弟呕挨: 10.2174/0929867326666190906155339

价格: $65

摘要

背景：大麻素受体1具有晶体结构，可与激动剂和反激动剂配合使用，这为理解与配体相互作用的结构基础奠定了基础二吡咯酮是一种具有镇痛功能的前药，在一些国家得到了广泛的应用。最近一些证据表明，二吡酮代谢物作用于大麻素受体1。 目的：我们的目的是探索作为大麻素受体1激动剂的二吡酮代谢物4-氨基安替比林，综述二吡酮的特性，并研究其与大麻素受体1相互作用的结构基础。 方法：我们回顾了近年来有关双吡咯酮代谢物的功能研究，重点关注其作为大麻素受体1激动剂的作用。我们还分析了通过对大麻素受体1晶体结构的对接模拟获得的这个复合物的蛋白-配体相互作用。 结果：对晶体结构和对接模拟的分析显示，对接形态中存在的大多数相互作用也存在于大麻素受体1和激动剂的晶体结构中。 结论：对4-氨基安替比林和大麻素受体1的复合物进行分析，发现除保留在Ser 383处的氢键外， Phe 170，Phe 174，Phe 177，Phe 189，Leu 193，Val 196和Phe 379位点也发挥了关键作用。机理分析和目前的计算研究表明，二吡咯酮代谢物4-氨基安替比林与大麻素受体1相互作用。

关键词: 4-氨基安替比林，大麻素受体1，二吡咯酮，对接，安替比林甲胺甲烷，分子间相互作用。

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