摘要
目的采用网络药理学与分子对接方法探究银翘散“异病同治”小儿急性上呼吸道感染(acute upper respiratory infection in children,AURIC)及小儿病毒性心肌炎(viral myocarditis in children,VMC)的共同分子机制。方法利用TCMSP数据库及CNKI数据库筛选银翘散的活性成分及靶点;通过GeneCards数据库和OMIM数据库分别筛选AURIC和VMC的相关靶点,获取银翘散与AURIC、VMC三者的交集靶点;利用Cytoscape 3.9.1软件构建“银翘散—成分—靶点”网络,分析重点活性成分;使用STRING数据库通过构建交集靶点的PPI网络以分析核心靶点;使用DAVID数据库对交集靶点进行GO功能和KEGG通路富集分析;利用Autodock Tools软件对核心靶点及主要成分进行分子对接。结果筛选出银翘散129个活性成分,264个作用靶点;银翘散与AURIC、VMC共119个交集靶点;银翘散—成分—靶点网络的构建得出槲皮素、山柰酚、木犀草素、柚皮素、豆甾醇为排名前5的主要成分;PPI网络构建后得出STAT3、RELA、TNF、MAPK3、AKT1为排名前5的核心靶点;GO功能富集分析获得生物过程533条、细胞组成57条、分子功能94条,其中涉及基因表达的调控、凋亡过程的调控、激素的调控、代谢产物的调控、变老、对外来刺激的反应等生物过程,KEGG通路富集分析获得144条通路。分子对接结果显示,核心靶点与重点活性成分均具有良好的结合活性。结论银翘散主要通过STAT3、RELA、TNF、MAPK3、AKT1等靶点,槲皮素、山柰酚、木犀草素、柚皮素、豆甾醇等主要活性成分和癌症信号通路、PI3K/Akt信号通路、TNF信号通路、AGE/RAGE信号、IL-17信号通路及Toll样受体信号通路等途径对AURIC、VMC发挥“异病同治”作用。
Objective To explore the common molecular mechanism of Yinqiao powder in treating acute upper respiratory infection in children(AURIC)and viral myocarditis in children(VMC)by network pharmacology and molecular docking.Methods The active components and targets of Yinqiao powder were selected using the Traditional Chinese Medicine Systems Pharmacology Database and China National Knowledge Infrastructure.Targets related to AURIC and VMC were selected using the GeneCards database and OMIM database.The intersecting targets of Yinqiao powder,AURIC,and VMC were obtained.Cytoscape 3.9.1 was used to construct a"Yinqiao powder-component-target"network to analyze the key active components of Yinqiao powder.The STRING database was used to construct a protein-protein interaction(PPI)network of intersecting targets to analyze core targets.GO function and KEGG pathway enrichment analyses were performed on intersecting targets using the DAVID database.Molecular docking was performed on core targets and main components using AutoDock Tools.Results A total of 129 active ingredients and 264 targets of Yinqiao powder were obtained.Among the targets of Yinqiao powder,119 intersected with those of AURIC and VMC.According to the"Yinqiao powder-component-target"network,the top five main components were quercetin,kaempferol,luteolin,naringenin,and stigmasterol.According to the PPI network,the top five core targets were STAT3,REAL,TNF,MAPK3,and AKT1.The GO function enrichment analysis revealed 533 biological process terms,57 cell component terms,and 94 molecular function terms,which involved gene expression regulation,apoptosis process regulation,hormone regulation,metabolite regulation,aging,response to external stimuli,and other biological processes.The KEGG pathway enrichment analysis revealed 144 pathways.Molecular docking showed that both the core targets and key active components had good binding activity.Conclusion The mechanisms of action of Yinqiao powder in treating AURIC and VMC mainly involve targets including STAT3,RELA,TNF,MAPK3,and AKT1,active ingredients including quercetin,kaempferol,luteolin,naringenin,and stigmasterol,and signaling pathways related to cancer,PI3K/Akt,TNF,AGE/RAGE,IL-17,and Toll-like receptors.
作者
汤雯
许勇
尚莉丽
TANG Wen;XU Yong;SHANG Lili(Anhui University of Chinese Medicine,Anhui Hefe 230012,China;The First Affiliated Hospital of Anhui University of Chinese Medicine,Anhui Hefei 230031,China)
出处
《安徽中医药大学学报》
CAS
2023年第1期83-91,共9页
Journal of Anhui University of Chinese Medicine
基金
全国名老中医药专家传承工作室建设项目(国中医药人教函[2022]75号)
安徽省中医药领军人才计划(中医药发展秘[2018]23号)
安徽省临床重点建设专科项目(皖卫传[2019]91号)。
关键词
网络药理学
分子对接
银翘散
温病条辨
小儿急性上呼吸道感染
小儿病毒性心肌炎
异病同治
Network pharmacology
Molecular docking
Yinqiao powder
Treatise on Differentiation and Treatment of Epidemic Febrile Disease
Acute upper respiratory infection in children
Viral myocarditis in children
Homotherapy for heteropathy
