摘要
目的:基于网络药理学和分子对接技术预测双黄连口服液治疗风热感冒的有效成分和可能作用机制。方法:利用TCMSP、Uniprot数据库预测双黄连口服液的活性成分,通过GeneCard、OMIM、TTD、DrugBank四个数据库寻找风热感冒相关的疾病靶点。取成分靶点和疾病靶点共同基因制作韦恩图,应用Cytoscape 3.8.0软件构建“活性成分-靶点中心”调控网络,通过STRING数据库,构建蛋白互作网络(protein-protein interaction,PPI),通过R语言软件进行GO富集分析和KEGG通路富集分析,最后通过AutoDockTools完成活性成分和靶点基因的分子对接。结果:由分析结果可知,双黄连口服液的主要活性成分有槲皮素、木犀草素、山奈酚、汉黄芩素、β-谷甾醇等,核心靶点有VEGFA、FOS、TP53、AKT1、MMP9和PTGS2。GO富集结果共涉及到1867个条目,包括有毒物质的反应、生殖结构发育、对氧气水平的反应等,KEGG富集结果共涉及121条信号通路,包括乙型肝炎信号通路、IL-17信号通路、AGE-RAGE信号通路等。分子对接结果显示双黄连口服液主成分之一的槲皮素与度值排名前三的核心靶点TP53、AKT1和PTGS2有良好的对接。结论:双黄连口服液通过多成分、多靶点、多途径发挥对风热感冒的治疗作用,其作用机制可能是其主成分直接抗病毒或者通过干预IL-17、AGE-RAGE等炎症相关信号通路发挥抗病毒、抗炎、提高免疫力等作用。
Objective:To predict the effective ingredients and possible mechanism of Shuanghuanglian oral liquid in the treatment of hot-windcold based on network pharmacology and molecular docking technology.Methods:Predicted the active ingredients in Shuanghuanglian oral liquid by TCMSP and Uniprot database,and the hot-windcoldrelated disease targets were screened by GeneCard,OMIM,TTD,and DrugBank databases.The common genes were selected from component targets and disease targets to make a Venn diagram,the“active component-target center”was constructed by Cytoscape 3.8.0 software,the protein-protein interaction network(PPI)was constructed by STRING database,and the GO enrichment analysis and KEGG pathway enrichment analysis were performed by R language software.Finally,the molecular docking verification of active ingredients and target genes was completed by Autodocks software.Results:The main active ingredients of Shuanghuanglian oral liquid were obtained,such as quercetin,luteolin,kaempferol,wogonin,β-sitosterol,etc.,and the core targets were VEGFA,FOS,TP53,AKT1,MMP9 and PTGS2.The GO enrichment results involved a total of 1867 items,including the response to drug,the reproductive structures development,the response to oxygen levels and so on.The KEGG enrichment results involved a total of 121 signaling pathways,including Hepatitis B signaling pathways,IL-17 signaling pathway,AGE-RAGE signaling pathway,etc.,the molecular docking results showed that quercetin,one of the main components of Shuanghuanglianoral liquid,has a good docking with the top three core targets TP53,AKT1 and PTGS2.Conclusion:The Shuanghuanglianoral liquid has a therapeutic effect on hot-windcolds through multiple components,multiple targets,and multiple pathways,and its mechanism of action may be that its main component directly resists the virus or interferes with IL-17,AGE-RAGE and other inflammation-related signal pathways for anti-viral,Anti-inflammatory and improve immunity.
作者
张潇月
马姝丽
ZHANG Xiao-yue;MA Shu-li(Department of Pharmacy,Children′s Hospital Affiliated to Zhengzhou University,Henan Zhengzhou 450018,China)
出处
《中国药物评价》
2021年第6期522-527,共6页
Chinese Journal of Drug Evaluation
关键词
双黄连口服液
网络药理学
风热感冒
分子对接
槲皮素
Shuanghuanglian oral liquid
Network pharmacology
Hot-windCold
Molecular docking
Quercetin
