摘要
目的:基于网络药理学与分子对接研究苏黄止咳胶囊治疗支气管哮喘(bronchial asthma,BA)的作用机制。方法:运用R语言进行差异性分析;通过中药系统药理学(Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform,TCMSP)平台和中国科学院上海有机化学研究所化学专业数据库(Shanghai Institute of Organic Chemistry of CAS.Chemistry Database,CASC)筛选药物有效成分及靶点,通过基因表达数据库(Gene Expression Omnibus,GEO)筛选疾病靶点,使用韦恩(Venny)2.1.0筛选药物与疾病的共同靶点,导入检索蛋白质相互作用数据库(Search Tool for the Retrieval of Interacting Genes/Proteins,STRING)进行分析,构建蛋白质-蛋白质相互作用(protein-protein interaction,PPI)网络图,运用R语言进行基因本体(gene ontology,GO)功能和京都基因与基因组百科全书(Kyoto Encyclopedia of Genes and Genomes,KEGG)通路富集分析,通过AutoDuck Vina 1.5.6、PyMOL软件进行分子对接验证。结果:从麻黄-前胡药对中筛选出36个有效成分,与BA相交的核心靶点25个,获得了木犀草素、丹参酮ⅡA、槲皮素、山柰酚、β-谷甾醇、豆甾醇等核心成分。分子对接结果表明,乳胶颗粒蛋白-木犀草素(JUN-Luteolin)、热休克蛋白-丹参酮ⅡA(HSP90AA1-TanshinoneⅡA)、乳胶颗粒蛋白-槲皮素(JUN-Quercetin)等之间具有关键结合活性。结论:苏黄止咳胶囊可能具有减轻气道炎症的作用,并参与调控支气管中核心蛋白质表达水平,其治疗BA的机制可能是通过调控晚期糖基化终产物及其受体(advanced glycation end products/receptor for advanced glycation end products,AGE/RAGE)、脂酰肌醇3激酶-蛋白激酶B(phosphatidylinositol 3-kinase,PI3K/Akt)、肿瘤坏死因子(tumor necrosis factor,TNF)等信号通路和多种生物过程来实现。
Objective:To investigate the mechanism of action of SuhuangZhike capsules in the treatment of bronchial asthma(BA)based on network pharmacology and molecular docking.Methods:R language was used for difference analysis.Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform and Chem-istry Database of Shanghai Institute of Organic Chemistry of CAS.Chemistry Database were used to obtain the effec-tive constituents of the drug and their targeus,while the Gene Expression Omnibus was used to obtain disease tar-gets,and Venny 2.1.0 was used to obtain the common targets of the drug and the disease,which were imported into Search Tool for the Retrieval of Interacting Genes/Proteins to establish a protein-protein interaction network.R lan-guage was used to perform the gene ontology functional enrichment analysis and the Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis,and AutoDuck Vina 1.5.6and PyMOL were used for molecular docking validation.Results:A total of 36 effective constituents were obtained from the drug combination of Herba Ephedrae-Radix Peucedani,and there were 25 core targets interacting with BA.The core constituents obtained included luteo-lin,tanshinone IIA,quercetin,kaempferol,beta-sitosterol,and stigmasterol.Molecular docking showed key binding activity between JUN and luteolin,between HSP90AA1 and tanshinone IIA,and between JUN and quercetin.Conclusion:SuhuangZhike capsules can alleviate airway inflammation and participate in regulating the expression levels of core proteins in the bronchus,and it exerts a therapeutic effect on BA possibly by regulating multiple biological processesand signaling pathways including advanced glycation end products/receptor for advanced glycation end products,phosphatidylinositol 3-kinase,and tumor necrosis factor.
作者
周粤
刘珏
巫露娜
许莉
黄兴龙
黄钦
ZHOU Yue;LIU Jue;WU Luna;XU Li;HUANG Xinglong;HUANG Qin(Qijiang Hospital of Traditional Chinese Medicine,Chongqing 401420,China;Chengdu Institute for Drug Control/NMPAKey Laboratory for Quality Monitoring and Assessment of Traditional Chinese Medicine,Chengdu 610045,Sichuan,China)
出处
《湖南中医杂志》
2025年第5期143-150,共8页
Hunan Journal of Traditional Chinese Medicine
关键词
支气管哮喘
苏黄止咳胶囊
网络药理学
分子对接
作用机制
bronchial asthma
SuhuangZhike capsules
network pharmacology
molecular docking
mechanism of action
