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| 夏天无对新型冠状病毒肺炎的网络药理学和分子对接研究 |
| Study on the mechanism of Coydalis decumbens(Thunb.)Pers.in the treatment of Corona Virus Disease 2019 based on network pharmacology analysis and molecular docking |
| 投稿时间：2020-04-10 录用日期：2020-04-22 |
| DOI： |
| 中文关键词: 以“夏天无”检索 TCMSP 数据库,共检索到夏天无含有18个成分。根据方法1.3中数据库建议参考标准筛得夏天无含有的8个活性成分,(见表2)。将以上8个活性成分通过 PubChem 转换为Canonical SMILES标准格式(见表3),导入 Swiss Target Prediction 数据库分析预测发现,这8个活性成分可作用于853个(400种)靶点。 |
| 英文关键词: Coydalis decumbens(Thunb.)Pers. Corona Virus Disease 2019 network pharmacology analysis molecular docking |
| 基金项目:甘肃中医药大学研究生创新基金项目 |
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| 中文摘要: |
| 目的 通过网络药理学和分子对接方法讨论夏天无对新型冠状病毒肺炎(Corona Virus Disease 2019,COVID-19)的作用机制。方法 首先,通过TCMIP和GeneCards数据库检索得到COVID-19的疾病靶点；接着,通过TCMSP数据库检索夏天无的成分并参照筛选标准OB≥30%和DL≥0.18筛选活性成分,借助Swiss Target Prediction 数据库检索其活性成分作用靶点；然后,通过VENNY2.1平台映射夏天无活性成分作用靶点和COVID-19疾病靶点的相同部分以获得重要靶点,借助Cytoscape3.2.1软件将其与活性成分与重要靶点构建“中药-活性成分-重要靶点-疾病”网络以分析核心靶点和重要成分；同时,借助STRING数据库构建蛋白互作(PPI)网络以辅助筛选核心靶点；最终,将核心靶点导入DAVID数据库和Cytoscape3.2.1软件,得到相关KEGG信号通路和Go生物过程并筛得核心成分。以此为基础,分析核心成分对SARS-CoV-2病毒的COVID-19(6y84)构型的分子对接情况。结果 (1)检索得到723个与 COVID-19 相关的疾病靶点；(2)检索得到夏天无含有8个活性成分,可作用于853个(400种)靶点；(3)夏天无可作用于COVID-19的重要靶点75个；(4)夏天无可作用于COVID-19的核心靶点35个；(5)得到与核心靶点相关的 KEGG 通路共17条,其中P<0.01的重要信号通路共有4条,P<0.01的生物过程53条。核心成分可与COVID-19(6y84)形成构象能量较低、结构稳定的对接。结论 夏天无具备治疗COVID-19的成分物质基础,值得进一步研发。 |
| 英文摘要: |
| Objective To discuss the treat mechanism between Coydalis decumbens(Thunb.)Pers. and Corona Virus Disease 2019 by network pharmacology analysis and molecular docking. Methods Firstly, the targets of COVID-19 were searched by TCMIP and GeneCards databases. Secondly, chemical components of C.decumbens were selected from the TCMSP database. The main active ingredients were screened by OB≥ 30% and DL≥0.18 and the Swiss Target Prediction system was used to retrieve the corresponding targets of each active ingredient. Thirdly, the same targets between C.decumbens and COVID-19 were mapped to search the important targets by VENNY2.1.Building the “Chinese medicine- Active ingredients-Important targets-Diseases” network by Cytoscape3.2.1 to find out the key targets and important ingredients. By the way, the key targets were selected by STRING database and PPI network. Finally, import key targets into DAVID database and Cytoscape3.2.1 to find out the KEGG pathways and Go biological processes. And use the molecular-docking way to analyze the relationship between key targets and COVID-19(6y84)which belongs to SARS-CoV-2. Results (1) 723 COVID-19 targets were found. (2) C.decumbens has 8 active ingredients which can act on 400 kinds of targets. (3) C.decumbens can act on 75 important targets belongs to COVID-19. (4) C.decumbens can act on 35 key targets belong to COVID-19. (5) There are 17 pathways which include 4 important pathways that P<0.01 and 53 biological processes can be linked to key targets. The key ingredients linked with COVID-19(6y84)which is a kind of SARS-CoV-2 well. Conclusion C.decumbens which is worth to study has the constituent foundation to cure COVID-19. |
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