基于网络药理学和分子对接方法探析黄芪预防新型冠状病毒肺炎的潜在作用机制

Potential mechanism of Astragalus membranaceus in the prevention of COVID-19 based on network pharmacology and molecular docking

目的运用网络药理学与分子对接的方法探讨黄芪预防新型冠状病毒肺炎(COVID-19)的潜在干预机制。方法通过检索中药系统药理学数据库与分析平台(TCMSP)及相关文献,筛选及预测黄芪的活性成分及潜在作用靶标,将草药靶标导入到STRING平台进行PPI网络构建,并通过Cytoscape软件将结果进行网络化展示,通过网络拓扑算法筛选出关键作用靶标,并对关键作用靶标进行网络生物模块分析,运用基因本体(GO)富集分析软件工具包(GOEAST)与注释、可视化和集成发现数据库(DAVID)在线工具对网络模块进行GO分析和京都基因与基因组百科全书(KEGG)通路富集分析,结合相关文献分析黄芪预防COVID-19的作用机制。结果通过口服生物利用度(OB)与类药性(DL)数值筛选出黄芪19个候选活性成分和889个预测靶标,发现黄芪发挥预防作用机制可能与参与机体神经活体配体-受体相互作用、钙信号、T细胞受体、cAMP以及趋化因子等相关信号通路有着密切关联性。结论黄芪主要通过多种作用途径、多种信号通路作用于多种靶点发挥其药物功效。

Objective To explore the potential molecular mechanism of Astragalus membranaceus in the treatment of coronavirus disease 2019(COVID-19)based on the network pharmacology and molecular docking.Methods The traditional Chinese medicine systems pharmacology database and analysis platform(TCMSP)and the related literature were searched to obtain the active ingredients and predictive targets of Astragalus membranaceus.The herbal targets were selected based on STRING database for PPI network construction and the results were displayed by Cytoscape software.The key targets were screened through the algorithm of network topology and the network modules were analyzed.Gene Ontology(GO)analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were carried out on key target genes using Gene Ontology Enrichment Analysis Software Toolkit(GOEAST)and The Database for Annotation,Visualization and Integrated Discovery(DAVID)online tools.Combined with relevant literature,the mechanism of Astragalus membranaceus in the treatment of COVID-19 was analyzed.Results A total of 19 candidate active components and 889 predictive targets of Astragalus membranaceus were selected by oral bioavailability(OB)and drug-likeness(DL)values.The preventive mechanism of Astragalus membranaceus might be closely related to the signal pathways involved in the body?s living nerve ligand receptor interaction,calcium signal,T cell receptor,cAMP signal pathway and chemokines.Conclusion Astragalus membranaceus mainly plays roles in many kinds of targets through multi-approach and multi-signaling pathways.