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Research Article

虫草素作为SARS-CoV-2 RNA依赖性RNA聚合酶（RdRp）的有希望的抑制剂

卷 29, 期 1, 2022

发表于: 20 August, 2021

页: [152 - 162] 页: 11

弟呕挨: 10.2174/0929867328666210820114025

摘要

背景：在中国武汉出现的SARS-CoV-2是一种新的全球威胁，已经造成数百万人死亡，并将继续如此。这场大流行不仅威胁到人的生命，而且还引发了世界各地的经济衰退。研究人员在发现SARSCoV-2发病机制的分子见解和开发疫苗方面取得了重大进展，但仍然没有成功治愈SARS-CoV-2感染患者的方法。目的：本研究提出了一种药物重新定位管道，用于设计和发现一种有效的真菌衍生生物活性代谢物作为抗SARS-CoV-2的候选药物。 方法：选择真菌衍生物"虫草素"研究对SARS-CoV-2的RNA依赖性RNA聚合酶（RdRp）（PDB ID：6M71）的抑制特性。利用化学信息学方法测定了该化合物的药理学特征，分子间相互作用，结合能和稳定性。随后，进行了分子动力学模拟，以更好地了解虫草素与RdRp的结合机理。 结果：药理学资料和检索到的分子动力学模拟轨迹表明，虫草素具有优异的药物相似性和更高的结构稳定性，而RdRp的催化残基（Asp760、Asp761）以及其他活性位点残基（Trp617、Asp618、Tyr619、Trp800、Glu811）在整体模拟过程中表现出较好的稳定性。 结论：药理学研究结果及分子模拟结果显示，虫草素对SARSCoV-2聚合酶（RdRp）具有很强的抑制潜力。因此，强烈建议在实验室中测试虫草素，以确认其对SARS-CoV-2聚合酶（RdRp）的抑制潜力。

关键词: 虫草素，生物活性代谢物，药物再利用，SARS-CoV-2，COVID-19，分子动力学模拟。

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