摘要
目的通过网络药理学及分子对接技术探究清肺饮治疗支气管哮喘的物质基础及分子作用机制。方法借助TCMSP检索清肺饮中麻黄、葛根、苦杏仁、知母、甘草、僵蚕、石膏的化学成分和作用靶点,在Genecards、OMIM数据库搜索关于哮喘疾病的靶点,通过Uni Prot数据库查询靶点对应的基因,运用Cytoscape 3.7.1构建药材-化合物-靶点网络,将交集靶点输入到String数据库进行分析,构建核心靶点的蛋白质-蛋白质互作网络,并通过DAVID对靶点进行基因本体(GO)功能富集分析和KEGG通路富集分析,预测其作用机制,最后通过Autodock软件对网络中度值较高的药物成分与核心作用靶点进行分子对接验证。结果清肺饮药材-化合物-靶点网络共含有活性成分133个,对应作用靶点121个;PPI蛋白互作网络结果筛选得到了14个核心靶点;GO富集分析得到GO条目252个,其中生物过程(BP)条目116个,细胞组成(CC)条目44个,分子功能(MF)条目92个,KEGG通路富集筛选得到79条信号通路。分子对接结果显示,豆甾醇、异鼠李素与哮喘潜在作用靶点具有较强的亲和力。结论清肺饮治疗支气管哮喘具有多成分、多靶点、多通路的作用特点。
Objective To explore the material basis and molecular mechanism of Qingfei Decoctionin the treatment of asthma using the network pharmacology and molecular docking techniques.Methods The chemical components and targets of ephedra,Pueraria,bitter almond,Anemarrhena,Glycyrrhiza,Bombyx batrytica,and gypsum in Qingfei Decoction weresearched using theonline TCMSP database,while their potential molecular targets in asthma disease were searched in the online Genecards and OMIM databases.The genesthat correspondto the targets were alsosearched in the Uni Prot database.The Cytoscape 3.7.1 software was used to build a medicinal material-compoundtarget network and the intersection targets were input intothe String database for analysis.Next,the targeting genes were analyzed by using theprotein-protein interaction network(PPI network)and thegene ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analyses.After that,Autodock software was used to conduct molecular docking between drug components with a high network medium value and the core action targets.Results The drug-compound-target network consisted of 133 compounds and 121 gene targets.14 core targets were screened usingthe PPI network and the GO term analysis revealed 252 GO items(P<0.05),including116 biological process(BP),44 cell composition(CC),and 92 molecular function(MF)items.The KEGG pathway enrichment identified79 signaling pathways(P<0.05).The results of molecular docking showed that quercetin and luteolin stigmasterol had a strong affinity to the potential targets of asthma.Conclusion Qingfei Decoction possesses the characteristics of multi-component,multi-target,and multi-channel in asthma intervention.
作者
王莹
刘丽琴
WANG Ying;LIU Li-qin(Hangzhou Chest Hospital,Zhejiang University School of Medicine,Hangzhou 310003,China)
出处
《浙江中西医结合杂志》
2022年第1期15-21,共7页
Zhejiang Journal of Integrated Traditional Chinese and Western Medicine
基金
浙江省中医药科技计划项目(No.2017ZKL017)。
关键词
网络药理学
分子对接
清肺饮
哮喘
network pharmacology
molecular docking
Qingfeiyin
asthma
