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Review Article

在计算机模拟研究中，研究具有抗抑郁活性的新苯丙类靶标

卷 22, 期 5, 2021

发表于: 02 September, 2020

页: [539 - 554] 页: 16

弟呕挨: 10.2174/1389450121666200902171838

价格: $65

摘要

背景：在非临床心理药理研究过程中，已经探索了在芳香植物的精油中发现的天然产物，例如苯丙氨酸，以发现在中枢神经系统中具有相关药理活性，特别是抗抑郁和抗焦虑活性的新分子。严重的抑郁症是一种高度虚弱的精神病，被认为是导致自杀的主要因素，在世界范围内都是致残的公共卫生问题。当前临床上施用的抗抑郁药具有较晚的治疗作用，并伴有多种副作用，并且临床研究已报告一些患者对治疗反应不佳或没有达到完全缓解。。 目的：使用Molegro Virtual Docker和Ossis Data Warris审查抗抑郁活性的重要新靶点，并选择具有抗抑郁活性的苯丙烷，并验证抗抑郁活性更强的物质。 结果与结论：基于同源性，进行了计算机分子建模研究，确定了5-羟色胺2A受体（5-HT2AR）的三维结构，然后进行了分子对接研究以及细胞毒性风险的易感性。检查鉴定出的分子。获得了5-HT2AR同源性的模型，具有令人满意的结果，表明该模型的良好立体化学质量。苯丙烷4-烯丙基-2,6-二甲氧基苯酚对5-HT2AR的结合能最低，其结果与L-精氨酸/一氧化氮（NO）/ cGMP途径有关，并且在致突变性，致癌性参数范围内均无毒性在计算机上评估时，生殖系统毒性和皮肤组织易怒性；因此，可以认为该分子有望用于抗抑郁活性的研究。

关键词: 4-烯丙基-2

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