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通过ebselen探索SARS-CoV-2主要蛋白酶的抑制机制:一个分子对接,分子动力学模拟和DFT方法

Wanli You1, Yuandao Chen1

  • 1College of Chemistry and Materials Engineering, Hunan University of Arts and Science, Changde, China.

Journal of computational chemistry
|June 26, 2023
PubMed
概括

埃布塞伦通过两个途径共同抑制SARS-CoV-2主要蛋白酶 (Mpro),其中水解是速度限制. 计算模拟显示,水分子的行为是理解这种SARS-CoV-2药物机制的关键.

关键词:
在 DFT 方面,它是最重要的.在这里,我们可以看到MDMDMD.在SARS-CoV-2 Mpro中.停靠的对接方式这是一个很棒的节日. ebselenelen

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