基于分子对接技术探讨金莲花汤抗新型冠状病毒(SARS-CoV-2)的潜力
投稿时间:2020-03-03  修订日期:2020-03-31   点此下载全文
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作者中文名作者英文名单位中文名单位英文名E-Mail
赓迪 GENG Di 北京中医药大学 生命科学学院 School of Life Science,Beijing University of Chinese Medicine piece124@sohu.com 
庞月笙 PANG Yue-sheng 北京中医药大学 生命科学学院 School of Life Science,Beijing University of Chinese Medicine 17801080694@163.com 
陶志 Tao Zhi 北京中医药大学 生命科学学院 School of Life Science,Beijing University of Chinese Medicine 495243762@qq.com 
王莎 Wang Sha 北京中医药大学 生命科学学院 School of Life Science,Beijing University of Chinese Medicine 1052462265@qq.com 
刘晓璇 Liu Xiao-xuan 北京中医药大学 生命科学学院 School of Life Science,Beijing University of Chinese Medicine 18311399827@163.com 
王如峰* Wang Ru-feng 北京中医药大学 生命科学学院 School of Life Science,Beijing University of Chinese Medicine wangrufeng@tsinghua.org.cn 
基金项目:北京市自然科学基金
中文摘要:目的:对金莲花汤主要成分的抗新型冠状病毒(SARS-CoV-2)活性进行虚拟筛选,评价金莲花汤抗SARS-CoV-2的潜力。方法:采用Autodock软件将金莲花汤中的27种主要成分与SARS-CoV-2 3CL水解酶(Mpro)进行分子对接。结果:26种化合物可与Mpro蛋白活性中心结合,主要结合成分为黄酮类;主要结合方式为与Mpro蛋白的活性区域形成氢键。结论:金莲花汤表现出抑制Mpro蛋白的活性,具有抗SARS-CoV-2的潜力。
中文关键词:金莲花汤  新型冠状病毒  3CL水解酶  分子对接
 
Investigation on the potential of Jinlianhua decoction against novel coronavirus (SARS-CoV-2) based on molecular docking
Abstract:Objective: To virtually screen the compounds with anti-SARS-CoV-2 activity from the major components of Jinlianhua decoction, so as to assess the potential of this prescription against SARS-CoV-2. Methods: Autodock software was employed to dock 27 major compounds from Jinlianhua decoction with SARS-CoV-2 3CL hydrolase (Mpro). Results: Twenty-six compounds, which were mainly flavonoids, out of the 27 components tested were docked into the active pocket of Mpro protein primarily though hydrogen bonds. Conclusion: Jinlianhua decoction exhibits inhibitory activity on Mpro protein and has a potential against SARS-CoV-2.
keywords:Jin-Lian-Hua decoction  novel coronavirus  3CL hydrolase  molecular docking
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