| 引用本文:孙玉1，2，郭中原2，陈两绵2，关亮俊2，房蕴歌1，2，高慧敏2，王智民2，3.基于分子对接技术筛选金银花抗新型冠状病毒活性成分研究[J].世界中医药,2021,(17):. |
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| 基于分子对接技术筛选金银花抗新型冠状病毒活性成分研究 |
| Screening of the Active Components from Flos Lonicerae against SARS-CoV-2 by Molecular Docking |
| 投稿时间：2021-01-26 |
| DOI：10.3969/j.issn.1673-7202.2021.17.002 |
| 中文关键词: 金银花 新型冠状病毒肺炎 分子对接 新型冠状病毒Mpro SARS-CoV-S/ACE2复合物 三萜皂苷 环烯醚萜 神经酰胺 |
| English Keywords:Flos Lonicerae COVID-19 Molecular docking SARS-CoV-2 Mpro SARS-CoV-S/ACE2 complex Triterpenoid saponin Iridoid Ceramide |
| 基金项目:国家重点研发计划“中医药现代化研究”重点专项(2017YFC1701900);中医药行业科研专项(201507002);中国中医科学院自主选题项目(ZZ0808016,ZZ11-095) |
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| 中文摘要: |
| 目的:运用分子对接技术筛选金银花抗新型冠状病毒(SARS-CoV-2)潜在活性成分,为发现抗SARS-CoV-2先导化合物以及揭示金银花抗新型冠状病毒肺炎(COVID-19)的物质基础提供参考。方法:在文献总结并结合中药系统药理学数据库与分析平台(TCMSP)数据库检索的基础上,建立涵盖金银花中382个化合物的化学成分库,以SARS-CoV-2 3CL水解酶(3CL Protease,Mpro)以及SARS-CoV-2与血管紧张素转换酶2(ACE2)复合物为分子对接靶标,利用Discovery Studio软件进行分子对接,以打分值大小筛选抗SARS-CoV-2潜在活性成分。结果:金银花中三萜皂苷类成分与SARS-CoV-2 Mpro有较强的结合力,以SARS-CoV-2 Mpro晶体结构复合的原抑制剂N3为阳性对照,7个化合物为其潜在抑制剂;环烯醚萜类和神经酰胺类成分对SARS-CoV-S/ACE2复合物的阻断较好,保留打分值前3%的化合物,10个化合物可作为SARS-CoV-S/ACE2复合物的潜在阻断剂。结论:从金银花中发现16个潜在抗SARS-CoV-2活性成分。本研究为阐明金银花抗击COVID-19的药效物质基础提供参考,同时为发现新的抗SARS-CoV-2先导化合物指明方向。 |
| English Summary: |
| To screening potential active constituents against SARS-CoV-2 from Lonicera japonica Flos(LJF) by molecular docking technology and provide reference for discovery of lead compounds against SARS-CoV-2 and interpretation of its active substances for the treatment of COVID-19.Methods:The database of 382 chemical constituents from LJF was established based on the literature summary，combining TCMSP database retrieval.SARS-CoV-2 Mpro and SARS-CoV-2/angiotensin-converting enzyme 2(ACE2) were employed as molecular docking targets.Discovery Studio software was used for virtual calculation and the potential active components against SARS-CoV-2 were picked out on the basis of the ranking of docking score.Results:Triterpenoid saponins in LJF had strong affinity with SARS-CoV-2 Mpro and 7 compounds were potential inhibitors，taking SARS-CoV-2 Mpro crystal structure complex inhibitor N3 as the positive control.Iridoids and ceramides had a good blocking effect on SARS-CoV-S/ACE2 complex and 10 compounds were potential blockers.Conclusion:A total of 16 Potential active compounds against SARS-CoV-2 were found from LJF.The present study provides reference for clarifying effective substances of LJF against COVID-19，and discovering lead compounds against SARS-CoV-2 from LJF. |
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