| 基于分子对接技术探讨金莲花汤抗新型冠状病毒（2019-nCoV）的潜力 |
| 投稿时间：2020-03-03 点此下载全文
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| 引用本文：赓迪,庞月笙,陶志,王莎,刘晓璇,王如峰.基于分子对接技术探讨金莲花汤抗新型冠状病毒（2019-nCoV）的潜力[J].中国现代中药,2020,22(4):522-532 |
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| 基金项目:北京市自然基金面上项目（7172129） |
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| 中文摘要:目的：对金莲花汤主要成分的抗新型冠状病毒（2019-nCoV或SARS-CoV-2）活性进行虚拟筛选，评价金莲花汤抗2019-nCoV的潜力。方法：采用Autodock软件将金莲花汤中的27种主要成分与2019-nCoV 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Mpro蛋白结合活性，具有抗2019-nCoV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 |
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| Investigation on Potential of Jinlianhua Decoction against Novel Coronavirus （2019-nCoV） Based on Molecular Docking |
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| Abstract:Objective：To virtually screen the compounds with anti-2019-nCoV activity from the major components of Jinlianhua Decoction，so as to assess the potential of this prescription against 2019-nCoV.Methods：Autodock software was employed to dock 27 major compounds from Jinlianhua decoction with 2019-nCoV 3CL hydrolase （Mpro）.Results：Twenty-six compounds，which were mainly flavonoids，out of 27 components tested were docked into the active pocket of Mpro protein primarily though hydrogen bonds.Conclusion：The major compounds of Jinlianhua decoction can bind with Mpro protein and the decoction has a potential against 2019-nCoV. |
| keywords:Jinlianhua Decoction 2019-nCoV 3CL hydrolase molecular docking |
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