天然产物研究与开发 ›› 2020, Vol. 32 ›› Issue (6): 901-908.doi: 10.16333/j.1001-6880.2020.6.001

所属专题: No.1

• 专题研究 •    下一篇

基于网络药理学清肺排毒汤治疗新冠肺炎的物质基础及作用机制研究

徐天馥1,贺成功2,杨坤2*


  

  1. 1安徽中医药大学,合肥 230012;2安徽中医药大学第二附属医院,合肥 230061

  • 出版日期:2020-06-28 发布日期:2020-07-06
  • 基金资助:
    安徽省自然科学基金(1808085QH293)

Network pharmacology-based study on material basis and mechanism of Qingfei Paidu Decoction against COVID-19

XU Tian-fu1,HE Cheng-gong2,YANG Kun2*   

  1. 1Anhui University of Chinese Medicine,Hefei 230012,China; 2The Second Affiliated Hospital of Anhui University of Chinese Medicine,Hefei 230061,China

  • Online:2020-06-28 Published:2020-07-06

摘要:

本研究运用网络药理学方法研究清肺排毒汤治疗新冠肺炎(COVID-19)的多成分、多靶点、多通路的作用机制,旨在为相关基础研究及临床应用提供依据。首先利用TCMSP数据库根据OB≥30%及DL≥0.18为筛选条件,筛选清肺排毒汤中活性成分302个及相关作用靶点148个,通过GeneCards数据库筛选COVID-19相关作用靶点362个,经Venn分析得到交集靶点23个。接着利用Cytoscape软件的CentiScaPe插件分析得到显著有效化合物10个和关键靶点5个,进一步构建网络拓扑图。通过对显著有效化合物和关键靶点的分子对接,结果显示,分子间的结合能力和相互作用能力较强。最后通过R软件的ClusterProfiler包对关键靶点做GO富集和KEGG通路富集分析,显著有效化合物中槲皮素、木犀草素、柚皮素、山奈酚、黄芩素等具有不同程度的止咳、祛痰、消炎、抗病毒等功效,关键靶点主要被富集在IL-17、Tuberculosis、TNF、MAPK、Th17、Pertussis等144个相关信号通路上,涉及磷酸酶结合、MAP激酶活性、细胞因子受体结合等28个生物学功能调控机体代谢、免疫调节、炎症反应等生理过程,根据以上结果,认为清肺排毒汤的活性成分对COVID-19的治疗具有多靶点、多途径的调节作用。

关键词: 清肺排毒汤, 网络药理学, 新冠肺炎, COVID-19, 生物信息学

Abstract:

This study used the method of network pharmacology to study the multi-component,multi-target and multi-pathway mechanism of Qingfei Paidu Decoction in the treatment of COVID-19,in order to provide basis for related basic research and clinical application.First of all,according to the screening conditions of OB ≥ 30% and DL ≥ 0.18,302 active components and 148 related targets in Qingfei Paidu Decoction were screened by TCMSP database,screening of 362 COVID-19 -related targets by GeneCards database,23 intersection targets were obtained by Venn analysis.Then 10 significant effective compounds and 5 key targets were obtained by using the CentiScaPe plug-in of Cytoscape software,Further construct the network topology diagram.The results of molecular docking of significant effective compounds and key targets show that the binding ability and interaction ability between molecules are strong.Finally,the GO and KEGG pathway enrichment analysis of the key targets were done through the ClusterProfiler package of R software,key compounds such as quercetin,luteolin,naringin,kaempferol and baicalein have antitussive,expectorant,anti-inflammatory and antiviral effects to varying degrees,the key targets are mainly concentrated in 144 related signal pathways such as IL-17,Tuberculosis,TNF,MAPK,Th17,Pertussis,etc.It involves 28 biological functions such as phosphatase binding,MAP kinase activity and cytokine receptor binding to regulate metabolism,immune regulation,inflammation and other physiological processes.According to the above results,it is considered that the active components of Qingfei Paidu decoction have multi-target and multi-pathway regulating effect on the treatment of COVID-19.

Key words: Qingfei Paidu Decoction, network pharmacology, novel coronavirus pneumonia, COVID-19, bioinformatics

中图分类号:  R285.5