ISSN 1674-3865  CN 21-1569/R
主管：国家卫生健康委员会
主办：中国医师协会
　　　辽宁省基础医学研究所
　　　辽宁中医药大学附属医院
中国中西医结合儿科学

中国中西医结合儿科学 ›› 2022, Vol. 14 ›› Issue (5): 399-407.

• 临床研究 • 上一篇    下一篇

基于网络药理学及分子对接技术探索清宣止咳颗粒治疗小儿支气管炎的机制研究

  

  • 出版日期:2022-10-25 上线日期:2023-11-24

Study on the mechanism of Qingxuan Zhike granules in the treatment of child bronchitis based on network pharmacology and molecular docking technology

  • Published:2022-10-25 Online:2023-11-24

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摘要： 目的 通过网络药理学和分子对接技术探索清宣止咳颗粒对支气管炎的作用机制。方法 使用中药系统药理数据分析平台(TCMSP)检索清宣止咳颗粒组成药物的活性成分。使用Gene Cards数据库筛选支气管炎疾病作用靶点，应用STRING数据库和Cytoscape构建清宣止咳颗粒组成药物与支气管炎的作用靶点网络和蛋白互作网络(PPI)以寻找关键作用靶点。运用Perl软件对关键作用靶点进行基因本体(GO)和基因组数据库(KEGG)通路富集分析。采用分子操作平台软件MOE(molecule operating environment)进行分子对接。结果 清宣止咳颗粒的主要活性成分为豆甾醇、槲皮素、刺槐素、山奈酚、菜豆素、甘草黄酮、甘草查尔酮乙、异鼠李素、木犀草素、柚皮素，作用于支气管炎的关键靶点是苏氨酸蛋白激酶1(AKT1)、过氧化物酶体增殖物激活受体γ(PPARG)、信号转导及转录激活因子(STAT3)、ATP结合盒转运体A1(ABCA1)、芳香烃受体(AHR)、醛酮还原酶家族1成员B1(AKR1B1)、CD163细胞(CD163)、螺旋环螺旋结构区域内扩散激酶(CHUK)、丝裂原活化蛋白激酶14(MAPK14)、花生四烯酸5-脂氧合酶(ALOX5)。分子对接验证结果显示核心成分能与关键作用靶点充分结合而发挥作用，候选靶点主要富集Th17 cell differentiation、Lipid and atherosclerosis、Toxoplasmosis、Acute myeloid leukemia、Adipocytokine signaling pathway信号通路。结论 清宣止咳颗粒对主要的活性成分为槲皮素、异鼠李素、刺槐素、山奈酚等，通过调控Th17信号通路、核因子κB信号通路、晚期糖基化产物-晚期糖基化终末产物受体(AGE-RAGE)等炎症信号通路，作用于MAPK14、STAT3、CHUK靶点，从而起到抗炎、保护支气管平滑肌的作用，改善支气管炎的临床症状。 

关键词: 支气管炎, 清宣止咳颗粒, 网络药理学, 分子对接, 机制研究, 儿童

Abstract: ObjectiveTo explore the mechanism of Qingxuan Zhike granules in the treatment of bronchitis based on network pharmacology and molecular docking technology.MethodsTCMSP was used to search for the active components of Qingxuan Zhike granules.The Gene Cards database was used to screen for the action targets of bronchitis,and the STRING database and Cytoscape were used to construct the action target network and protein-protein interaction network(PPI) of the components of Qingxuan Zhike granules and bronchitis to find the key action targets.Perl software was used to conduct gene ontology(GO) and genome database(KEGG) pathway enrichment analysis on key action targets.The molecular operation platform software MOE(molecule operating environment) was used for molecular docking.ResultsThe main active components of Qingxuan Zhike granules were stigmasterol,quercetin,locust element,kaempferol,coumarin,licorice flavone,licorice chalcone B,isorhamnetin,luteolin,naringen.The key targets acting on bronchitis were AKT1,PPARG,STAT3,ABCA1,AHR,AKR1B1,CD163,CHUK,MAPK14,ALOX5.The results of molecular docking verification showed that the core components could fully combine with key targets to play a role.The candidate targets mainly enrich Th17 cell differentiation,Lipid and aerosclerosis,Toxoplastosis,Acute myeloid leukemia,and Adipocytokine signaling pathway.ConclusionThe main components of Qingxuan Zhike granules are quercetin,isorhamnetin,acaricin,kaempferol,etc.By regulating Th17 signal pathway and inflammation signal pathways such as NF-κB signal pathway and AGE-RAGE,they act on MAPK14,STAT3 and CHUK targets,thus playing a role in anti-inflammation,protecting bronchial smooth muscle and improving the clinical symptoms of bronchitis.

Key words:

Bronchitis, Qingxuan Zhike granules, Network pharmacology, Molecular docking, Study on mechanism, Children