目的:通过网络药理学探讨痰热清注射液治疗支气管扩张的作用机制.方法:在中药系统药理学数据库与分析平台(TCMSP)、PubChem、SwissTargetPrediction数据库中检索痰热清注射液的活性成分和靶点的相关国内外文献,并通过DisGenet、Genecards数据库检索支气管扩张的疾病相关靶点.采用韦恩图得到痰热清注射液和支气管扩张的共同靶点,采用Cytoscape软件建立痰热清注射液药物-活性成分-作用靶点网络,在STRING数据库中进行蛋白相互作用分析,在David数据库里进行基因本体论(GO)和京都基因与基因百科全书(KEGG)富集分析.将排名前3的关键化合物与前3名关键靶点利用薛定谔Maestro 13.5软件进行分子对接.结果:筛选出痰热清注射液91个有效成分和615个预测靶点,支气管扩张靶点1 758个,韦恩图得到痰热清注射液和支气管扩张共同靶点158个,涉及细胞凋亡过程的负调控、炎症反应等生物学过程,以及癌症的途径、晚期糖基化终末产物(Advanced Glycation End-product,AGE)-晚期糖基化终末产物受体(Receptor for Advanced Glycation End Products,RAGE)信号通路、癌症、肿瘤坏死因子(Tumor Necrosis Factor,TNF)信号通路、白细胞介素(Interleukin,IL)-17信号通路、癌症中的蛋白聚信号通路等信号通路.分子对接结果验证前3名关键靶点与前3名关键化合物有较好的结合力.结论:通过网络药理学分析,明确痰热清注射液可能通过抑制炎症反应相关靶点及通路,以多成分、多靶点、多通路发挥对支气管扩张的治疗作用.
Exploration on the mechanism of Tanreqing injection in treating bronchiectasis based on network pharmacology and molecular docking
Objective:To investigate the mechanism of Tanreqing injection(痰热清汪射液)in treating bronchiectasis through net-work pharmacology.Methods:The active ingredients and targets of Tanreqing injection were searched in TCM database TCMSP,PubChem,SwissTargetPrediction database and domestic and foreign literatures,and the disease related targets of bronchiectasis were searched through DisGenet and Genecards database.The common targets of Tanreqing injection and bronchiectasis were obtained by using Venn diagram.Cytoscape software was used to establish the drug-active ingredient-target network for Tanreqing injection,and protein interaction anal-ysis was performed in STRING database,and GO and KEGG concentration analysis was performed in David database.The top 3 key compounds and the top 3 key targets were docked by using Schrodinger Maestro 13.5 software.Results:A total of 91 active ingredients and 615 predicted targets of Tanreqing injection were screened out,including 1 758 targets of bronchiectasis.158 common targets of Tanreqing injection and bron-chiectasis were obtained by Venn Diagram,which involved the negative regulation of apoptosis process,inflammatory reaction and other biolog-ical processes,as well as the cancer pathway,AGE-RAGE signaling pathway,cancer,TNF signaling pathway,IL-17 signaling pathway,protein aggregation signaling pathway in cancer,etc.The results of molecular docking verified that the top 3 key targets had good binding force with the top 3 key compounds.Conclusion:Through network pharmacology analysis,it is clear that Tanreqing injection may exert therapeutic effects in the treatment of bronchiectasis with multiple components,multiple targets and multiple pathways by inhibiting the inflammatory response related targets and pathways.
Tanreqing injectionBronchiectasisNetwork pharmacologyMolecular dockingMechanism of action
万方数据
维普
