基于网络药理学和分子对接分析百部治疗百日咳作用机制  

Analysis Mechanism of Action of Stemonae Radix in Treating Whooping Cough Based on Network Pharmacology and Molecular Docking

作　　者：宋媛媛 陈天柱 陈亚宾 刘华[3] SONG Yuanyuan;CHEN Tianzhu;CHEN Yabin;LIU Hua(The First Clinical Medical School of Guangzhou University of Chinese Medicine,Guangzhou Guangdong 510405,China;Bo'ai Hospital of Zhongshan,Zhongshan Guangdong 528400,China;The First Affiliated Hospital of Guangzhou University of Chinese Medicine,Guangzhou Guangdong 510405,China)

机构地区：[1]广州中医药大学第一临床医学院,广东广州510405 [2]中山市博爱医院,广东中山528400 [3]广州中医药大学第一附属医院,广东广州510405

出　　处：《新中医》2025年第7期31-39,共9页New Chinese Medicine

基　　金：广州市科技计划项目(2023A04J1172)。

摘　　要：目的:通过网络药理学和分子对接技术,分析百部治疗百日咳的潜在作用机制。方法:运用TCMSP数据库筛选百部的有效成分,并用HERB数据库进行补充。使用Uniport、PubMed、SwissTargetPrediction数据库获得百部的作用靶点,使用GeneCards、OMIM、Disgent、TTD、Drugbank数据库获得百日咳相关靶点,取交集后得到“药物-疾病”靶点,并使用STRING数据库构建蛋白相互作用网络,使用David和KEGG数据库进行基因本体(GO)和京都基因与基因组百科全书(KEGG)通路分析,并使用Cytoscape软件构建相应网络。通过AutoDockTools软件对有效成分与关键靶点进行分子对接,验证上述网络药理学研究结果。结果:得到百部有效成分53个,涉及作用靶点752个,百日咳靶点1507个,两者交集靶点285个。蛋白相互作用网络频数分析显示,百部治疗百日咳的机制与SRC、AKT1、STAT3、CASP3、EGFR等靶点有关。GO和KEGG富集分析显示,神经活性配体受体相互作用、癌症通路、钙信号通路、脂质与动脉硬化通路、cAMP信号通路、蛋白多糖通路等多条信号通路可能在中药百部治疗百日咳中发挥重要作用。分子对接结果表明这些活性成分与靶标具有良好的结合作用。结论:百部可能通过β-谷甾醇、芝麻素、刺芒柄花素等活性成分作用于SRC、AKT1、STAT3、CASP3、EGFR等靶点,通过神经活性配体-受体相互作用、癌症信号通路、钙信号通路等的调控作用,发挥抗炎作用。Objective:To analyze the potential mechanism of action of Stemonae Radix in treating whooping cough through network pharmacology and molecular docking techniques.Methods:The effective components of Stemonae Radix were screened via the TCMSP database and supplemented with the HERB database.The targets of Stemonae Radix were obtained via UniProt,PubMed,and SwissTargetPrediction databases,while whooping coughrelated targets were obtained via GeneCards,OMIM,DisGeNET,TTD,and Drugbank databases.The intersection of these targets was taken as the"medicine-disease"targets,and a protein-protein interaction network was constructed via the STRING database.Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway analyses were performed using David and KEGG databases,and corresponding networks were constructed via Cytoscape software.Molecular docking of effective components with key targets was performed via AutoDockTools software to validate the results of the network pharmacological study.Results:A total of 53 effective components of Stemonae Radix were obtained,involving 752 targets,and 1507 whooping cough-related targets,with 285 intersected targets.Frequency analysis of the protein-protein interaction network revealed that the mechanism of Stemonae Radix in treating whooping cough is related to targets such as SRC,AKT1,STAT3,CASP3,and EGFR.GO and KEGG enrichment analyses showed that multiple signaling pathways such as neuroactive ligand-receptor interaction,pathways in cancer,calcium signaling pathway,lipids and atherosclerosis signaling pathway,cAMP signaling pathway,and proteoglycans in cancer may play important roles in the treatment of whooping cough with Stemonae Radix.Molecular docking results indicated good binding interactions between these active components and targets.Conclusion:Stemonae Radix may exert anti-inflammatory effects by acting on targets such as SRC,AKT1,STAT3,CASP3,and EGFR through active components such asβ-sitosterol,sesamin,and formononetin,and regulating neuroactive ligand-rece

关 键 词：百日咳 百部 Β-谷甾醇 刺芒柄花素 分子对接 网络药理学 作用机制 

分 类 号：R285[医药卫生—中药学]