基于网络药理学与分子对接探讨柴胡银翘散治疗发热性疾病的作用机制  

Based on Network Pharmacology and Molecular Docking Technology to Explore the Mechanism of ChaihuYinqiaoSan in Treating Febrile Desease

作　　者：谭书旭 戴飞跃[1] TAN Shuxü;DAI Feiyue(The First Clinical College of Hunan University of Traditional Chinese Medicine,Changsha410007,Hunan,China)

机构地区：[1]湖南中医药大学第一临床学院,湖南长沙410007

出　　处：《实用中医内科杂志》2025年第2期41-47,I0008-I0011,共11页Journal of Practical Traditional Chinese Internal Medicine

基　　金：国家自然科学基金项目(82204986)。

摘　　要：目的基于网络药理学及分子对接技术探讨柴胡银翘散治疗发热性疾病的作用机制。方法利用TCMSP数据库筛选柴胡银翘散活性成分,并通过文献搜索进行补充。利用Swiss Target Prediction对活性成分进行靶点预测。在OMIO、TTD、Disgnet数据库收集发热相关靶点。利用Venny在线网站取得药物活性成分靶点与疾病靶点交集得到潜在核心靶点,并制作韦恩图。运用String数据库获得潜在核心靶点PPI。利用Metascape进行GO分析及KEGG分析,选取前10作为核心通路。使用Cytoscape软件的CMODE插件选取PPI的核心网络,并将其中靶点作为核心靶点来源之一。通过Cytoscape软件构建药物-成分-靶点网络,选取度值前20作为核心成分。通过Autodock软件对核心靶点与核心成分进行分子对接。结果共获得166个柴胡银翘散的活性成分,关键成分有表小檗碱、金合欢素、光甘草定等;潜在核心靶点225个,关键靶点有PIK3R1、HSP90AA1、PDGFRB等。GO富集分析提示该方治疗发热性疾病主要涉及对外界刺激反应的正向调节、对脂多糖的反应、蛋白质磷酸化、膜阀、蛋白激酶活性等生物学过程,KEGG富集分析提示该方主要通过PI3K-Akt信号通路、NF-kappa B信号通路、JAK-STAT信号通路等免疫炎症调节通路治疗感染发热性疾病。结论柴胡银翘散通过多成分,多靶点,多通路发挥对发热性疾病的治疗作用。Objective To explore the potential mechanisms of ChaihuYinqiaoSan in treating febrile disease based on network pharmacology and molecular docking approach.Methods The active ingredients of ChaihuYinqiaoSan were screened on the Traditional Chinese Medicine Systematic Pharmacology Database and Analysis Platform(TCMSP)and supplemented by literature retrieval.The active ingredients targets of ChaihuYinqiaoSan were collected by using Swiss Target Prediction database.The relevant targets of febrile disease were gathered from The GeneCard,Online Mendelian Inheritance in Man(OMIM),and Therapeutic Target Database(TTD).Venny online diagrams drawing tool was used to obtain the intersection of active ingredients and disease target.The protein-protein interaction between active ingredient targets and disease targets were constructed via the Search Tool for the Retrieval of Interacting Genes/Proteins(STRING)database.Kyoto Encyclopedia of Gene and Genomes(KEGG)pathway and Gene Ontology enrichment analyses were performed to explore the biological processes and signaling pathways related to the treatment of febrile disease,and choose the top 10 degree score as the key pathway.The Cytoscape 3.7.2 software was used to screen the potential key PPI as one of the resources of core target.It was also used to screen the top 20 degree score active ingredients target from the network of Herd-Ingredient-Target as the key ingredients.Autodock tools 1.5.7 was used to molecularly dock the key active ingredient targets and disease targets.Results A total of 199 active ingredients of ChaihuYinqiaoSan were collected,the key ingredients were Epiberberine,Glabridin,Acacetin,etc.A total of 225 potential core targets,the key target were PIK3R1,HSP90AA1,PDGFRB,etc.The GO function enrichment indicated that the treatment of febrile disease by ChaihuYinqiaoSan mainly involves biological processes such as positive regulation of response to external stimulus,response to lipopolysaccharide,protein phosphorylation,membrane raft,protein kinase activity,etc.K

关 键 词：柴胡银翘散 网络药理学 分子对接 发热性疾病 作用机制 

分 类 号：R285[医药卫生—中药学]