接和电子结构的鲁丁,Myricetin,和Baicalein 准3CLpropro
Sergio A de S Farias1, Kelvyn M L Rocha2, Érica C M Nascimento2
1Laboratory of Computational Simulations (LabIn02), Institute of Educational Sciences, Federal University of Western Pará, Santarém 68040-255, Pará, Brazil.
International journal of molecular sciences
|October 28, 2023
概括
鲁丁,瑞和白卡莱因显示出抑制SARS-CoV-2 3CLpro蛋白酶的潜力. 鲁丁证明了最强的相互作用,与酶形成关键键键.
科学领域:
- 计算化学是一种计算化学.
- 分子建模分子建模
- 药物发现 药物发现
背景情况:
- 3CLpro蛋白酶对于SARS-CoV-2复制至关重要.
- 像鲁丁,瑞和白卡莱因这样的黄类药物正在研究它们对3CLpro.pro的抑制潜力.
研究的目的:
- 为了研究与SARS-CoV-2 3CLpro.com的鲁丁,米瑞和白卡莱因的结合相互作用和反应性.
- 评估这些黄类药物作为抗病毒剂的潜力.
主要方法:
- 密度函数理论 (DFT) 对电子属性和反应性描述器的计算.
- 分子对接模拟以评估与3CLpro.com的结合亲和和相互作用.
- 分子静电潜力的分析,电子定位函数,福井函数和非共价相互作用.
主要成果:
- 鲁丁表现出最高的结合亲和力,其次是myricetin和baicalein.
- 鲁丁和白卡莱因与催化二残留物 (Cys145和His41) 相互作用,鲁丁形成键.
- 鲁丁与His41和Cys145显示出关键的相互作用,表明强大的抑制潜力.
结论:
- 由于其有利的相互作用,鲁丁是SARS-CoV-2 3CLpro抑制的有希望的候选者.
- 密瑞和拜卡莱因也显示出潜在的相互作用,但与常规相比,它们的相互作用效果较低.
- 这些发现支持进一步开发针对SARS-CoV-2的以 rutin 为基础的抑制剂.
关键词:
3CL 蛋白酶的使用方法这就是SARS-CoV-2病毒.巴伊卡莱因 (Baicalein) 是一种植物.密度函数理论密度函数理论停靠的对接方式这种药物是myricetin.这是一个常规的,常规的,常规的.更多相关视频
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