中国中药杂志

2021, v.46(04) 877-884

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基于网络药理学和分子对接探讨升降散治疗儿童慢性扁桃体炎的作用机制
Mechanism of Shengjiang Powder in treating chronic tonsillitis in children based on network pharmacology and molecular docking

贺红安;王晓;陈雅桐;宋哲;张葆青;
HE Hong-an;WANG Xiao;CHEN Ya-tong;SONG Zhe;ZHANG Bao-qing;the First Clinical Medical College of Shandong University of Traditional Chinese Medicine;Affiliated Hospital of Shandong University of Traditional Chinese Medicine;

摘要(Abstract):

通过网络药理学及分子对接方法探究升降散治疗儿童慢性扁桃体炎的作用机制。首先基于中药系统药理学分析数据库(TCMSP)及中医药分子机制生物信息学分析工具(BATMAN-TCM),通过药代动力学(ADME)参数筛选升降散中所含药物的活性成分并预测作用靶点,再通过GeneCards数据库获得儿童慢性扁桃体炎疾病靶点,然后借助Uniprot数据库将靶点蛋白名称标准化。药物靶点与疾病靶点相匹配,获得升降散发挥治疗作用的潜在靶点,运用Cytoscape 3.8.0软件筛选并构建"药物-成分-核心靶点-疾病"网络。利用DAVID数据库、R语言对核心作用靶点进行富集分析,最后通过AutoDock软件对网络中度值较高的药物成分与核心作用靶点进行分子对接验证。结果显示,经标准化处理后得到升降散有效成分共79个,预测潜在靶点1 261个,治疗儿童慢性扁桃体炎潜在靶点268个,核心靶点29个,确定GO富集条目81个(P<0.05),包括生物过程63条,细胞成分7条,分子功能11条,KEGG通路富集条目24条(P<0.05),主要包括细胞周期、炎症因子、病毒感染、免疫调节等信号通路。分子对接结果表明升降散中主要活性成分与核心作用靶点具有较为稳定的结合活性。该研究揭示了升降散治疗儿童慢性扁桃体炎的作用机制,主要是通过抗病毒、抑制炎症、调节免疫等途径起到协同增效作用,为临床合理应用提供了理论依据。
Based on the network pharmacology and molecular docking method to explore the molecular mechanism of Shengjiang Powder in treating chronic tonsillitis in children. This research first based on the Traditional Chinese Medicine System Pharmacology(TCMSP) and the Bioinformatics Analysis Tools for Molecular Mechanism of Traditional Chinese Medicine(BATMAN-TCM), the effective active ingredients of the drugs contained in Shengjiang Powder were screened out by the pharmacokinetic(ADME) parameters, the targets were predicted, and then chronic tonsillitis disease in children targets were obtained by GeneCards database. Afterwards, the target protein names were standardized by the Uniprot database. The drug targets were matched with the disease targets to obtain the potential therapeutic targets of Shengjiang Powder. Cytoscape 3.8.0 software was used to screen out and construct the network diagram of "drug-components-core targets-disease". DAVID database and R language were used to conduct the enrichment analysis of core action targets. Finally, AutoDock software was used to conduct molecular docking between drug components with a high network medium value and core action targets. According to the findings, after standardized treatment, a total of 79 active ingredients of Shengjiang Powder were obtained; it was predicted to get 1 261 potential targets, 268 potential targets for treatment of chronic tonsillitis in children, and 29 core targets; and 81 entries of GO enrichment were determined(P<0.05), including 63 biological processes, 7 cell components, 11 molecular function items, 24 KEGG pathway enrichment items(P<0.05), mainly including cell cycle, inflammatory factors, viral infection, immune regulation and other signaling pathways. The results of molecular docking showed that main active components in Shengjiang Powder had a stable binding activity with the core targets. This study revealed the mechanism of Shengjiang Powder in the treatment of chronic tonsillitis in children, mainly by resisting virus, inhibiting inflammation, regulating immunity and other means to play a synergistic effect, so as to provide a theoretical basis for rational clinical application.

关键词(KeyWords): 升降散;网络药理学;儿童慢性扁桃体炎;作用机制;分子对接
Shengjiang Powder;network pharmacology;chronic tonsillitis in children;mechanismof action;molecular docking

Abstract:

Keywords:

基金项目(Foundation): 国家中医药管理局中医药循证能力建设项目(2019XZZX-EK004)

作者(Author): 贺红安;王晓;陈雅桐;宋哲;张葆青;
HE Hong-an;WANG Xiao;CHEN Ya-tong;SONG Zhe;ZHANG Bao-qing;the First Clinical Medical College of Shandong University of Traditional Chinese Medicine;Affiliated Hospital of Shandong University of Traditional Chinese Medicine;

Email:

DOI: 10.19540/j.cnki.cjcmm.20200915.405

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