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目的 利用网络药理学和分子对接技术探究麻干平喘制剂治疗咳嗽变异性哮喘的有效成分及其作用机制。方法 在TCMSP、Herb数据库中查询麻干平喘制剂中各组成药物的活性成分，在GeneCards、OMIM数据库中对咳嗽变异性哮喘的疾病靶点进行搜索，筛选疾病与药物共同的靶点；使用Cytoscape软件绘制药物-活性成分-靶点-疾病网络，String数据库构建疾病-药物互作蛋白网络图；运用R语言和Perl计算机程序语言实现GO以及KEGG富集分析，并对关键靶点进行分子对接验证。结果 得到药物靶点124个，疾病靶点3383个，筛选出麻干平喘制剂治疗咳嗽变异性哮喘的有效靶点80个；由PPI分析得出作用力最强的蛋白包括AKT1、CASP3、JUN、ESR1等；有效的疗效机制可能与TNF信号通路、IL-17信号通路、Th1和Th2细胞分化、PI3K-Akt信号通路等通路有关。分子对接显示：核心化合物槲皮素、甘草查尔酮A、山柰酚、芒柄花黄素与PPARG、AKT1、JUN、CASP3、STAT3有良好的结合活性。结论 麻干平喘制剂可通过多靶点、多途径发挥治疗咳嗽变异性哮喘的疗效作用，为麻干平喘制剂的临床开发以及应用提供了有力的理论依据。
Abstract：Objective Using network pharmacology and macromolecular docking technology to explore the active ingredient and their mechanisms of Magan Pingchuan Preparation（麻干平喘制剂）in the treatment of cough variant asthma. Methods Search the active ingredients of various components in the Magan Pingchuan Preparation in the TCMSP and Herb databases,then search for disease targets of cough variant asthma in Gene Cards and OMIM databases,and screen for common targets of diseases and drugs.Using Cytoscape software to draw a drug active ingredient target disease network,and a String database to construct a disease drug interaction protein network diagram;at last,the enrichment analysis of GO and KEGG was realized by R language and Perl computer program language,and the key targets were verified by macromolecular docking. Results We obtained 124 drug targets and 3383 disease targets,and screened 80 effective targets for the treatment of cough variant asthma with Magan Pingchuan Preparation.According to PPI analysis,the proteins with the strongest force include AKT1,CASP3,JUN,ESR1,etc.;The effective therapeutic mechanism may be related to pathways such as TNF signaling pathway,IL-17 signaling pathway,Th1 and Th2 cell differentiation,and PI3K-Akt signaling pathway. Macromolecular docking showed that the core compounds quercetin,licorice chalcone A,kaempferol,and ampelopsin had good binding activity with PPARG,AKT1,JUN,CASP3,and STAT3. Conclusion Magan Pingchuan Preparation can exert therapeutic effects on cough variant asthma through multiple targets and pathways,providing a strong theoretical basis for the clinical development and application of Magan Pingchuan Preparation.
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基本信息:
DOI：10.13194/j.issn.1673-842x.2024.04.035
中图分类号:R285
引用信息:
[1]李昀泽,任铭,张颖,等.基于网络药理学和分子对接技术探究麻干平喘制剂治疗咳嗽变异性哮喘的作用机制[J].辽宁中医药大学学报,2024,26(04):199-206.DOI:10.13194/j.issn.1673-842x.2024.04.035.
基金信息:
辽宁省中药活性筛选重点实验室项目
2023-06-22
2023
2023-09-04
2023
1
2023-08-31
2023-08-31
2023-08-31