基于网络药理学方法和分子对接技术分析加味三拗汤治疗支气管哮喘的作用机制  

Analysis of the mechanism of Jiawei San′ao Decoction in treating bronchial asthma based on network pharmacology methods and molecular docking techniques

作　　者：王畅 魏兵 WANG Chang;WEI Bing(First Clinical College,Liaoning University of Traditional Chinese Medicine,Liaoning Province,Shenyang 110847,China;Department of Neonatology,Northern Theater Command General Hospital,Liaoning Province,Shenyang 110016,China)

机构地区：[1]辽宁中医药大学第一临床学院,辽宁沈阳110847 [2]北部战区总医院新生儿科,辽宁沈阳110016

出　　处：《中国当代医药》2024年第33期4-8,13,共6页China Modern Medicine

摘　　要：目的通过网络药理学方法和分子对接技术探究加味三拗汤治疗支气管哮喘的作用机制。方法使用中药系统药理学数据库与分析平台(TCMSP)获取加味三拗汤中五味中药的有效成分和作用靶点,并利用UniProt数据库对作用靶点进行注释和整合;运用GeneCards和OMIM收集哮喘的相关靶点;使用Cytoscape软件构建药物-成分-靶点调控网络;STRING数据库确定蛋白相互作用关系,并运用Cytoscape软件进行分析;采用生物信息学开源软件Bioconductor在R软件中运行,用于执行生物学过程的GO、KEGG功能富集分析,并通过微生信平台实现可视化;最后通过Autodock软件进行分子对接。结果在加味三拗汤中,共筛选出152种成分、250个靶点,2806个疾病靶点,174个药物-疾病交集靶点。核心靶点则涉及TP53、AKT1、STAT3、JUN、TNF等;KEGG通路包含了PI3K-AKT、IL-17、Th17细胞分化等信号通路。分子对接结果显示,药物有效成分与疾病核心靶点之间存在较强的结合能力。结论加味三拗汤可通过其多成分、多靶点、多通路的作用机制,在哮喘的治疗中发挥良好的效果,为后续的理论研究奠定重要的基础。Objective To investigate the mechanism of Jiawei San'ao Decoction in treating bronchial asthma using network pharmacology methods and molecular docking techniques.Methods The Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP)was utilized to obtain the active ingredients and targets of the five herbal medicines in Jiawei San'ao Decoction.These targets were annotated and integrated using the UniProt database.Asthma-related targets were collected from GeneCards and OMIM databases.A drug-ingredient-target regulatory network was constructed using Cytoscape software.Protein-protein interaction relationships were identified through the STRING database and analyzed using Cytoscape software.Biological process enrichment analyses,including GO and KEGG functional enrichment,were performed using Bioconductor in R software,with visualization achieved through the Microbiology Information Platform.Finally,molecular docking of core targets and core components was conducted using Autodock software.Results A total of 152 components and 250 targets from Jiawei San'ao Decoction were identified,along with 2806 disease targets and 174 drug-disease intersecting targets.Core targets involved TP53,AKT1,STAT3,JUN,TNF,etc.Additionally,260 KEGG pathways were analyzed,encompassing the PI3K-AKT signaling pathway,the IL-17 signaling pathway,and Th17 cells differentiate signaling pathway.Molecular docking results indicated a strong binding capability between the core components of the drug and the core targets of the disease.Conclusion Jiawei San'ao Decoction demonstrates a favorable effect in the treatment of asthma through its multi-component,multi-target,and multi-pathway mechanisms.This study lays a significant theoretical foundation for subsequent research.

关 键 词：支气管哮喘 加味三拗汤 网络药理学 分子对接 

分 类 号：R256[医药卫生—中医内科学]