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

Mechanism Study on Coydalis decumbens(Thunb.)Pers.in the Treatment of COVID-19 Based on Network Pharmacology and Molecular Docking

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:通过TCMIP和GeneCards数据库检索得到COVID-19的疾病靶点,并在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,再通过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,并使用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。

Objective:To discuss the action mechanism of Coydalis decumbens(Thunb.)Pers.in treating COVID-19 based on network pharmacology 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.to build the“Chinese medicine-Active ingredients-Important targets-Diseases”network by Cytoscape3.2.1 to find out the key targets and important ingredients.At the same time,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.Based on this,using the molecular-docking way to analyze the relationship between key targets and COVID-19(6y84),which belongs to SARS-CoV-2.Results:723 COVID-19 targets were found and 8 active ingredients which could act on 400 kinds of targets were found in C.decumbens.C.decumbens could act on 75 important targets belongs to COVID-19,among which there were 35 key targets.There were 17 pathways which included 4 important pathways(P<0.01)and 53 biological processes can be linked to key targets(P<0.01).The key ingredients linked well with COVID-19(6y84),which was a kind of SARS-CoV-2.Conclusion:C.decumbens has the constituent foundation to cure COVID-19,which is worth to further study.