摘要
目的 基于网络药理学和分子对接技术探讨翘芩清肺剂治疗慢性阻塞性肺疾病(COPD)作用机制.方法 借助TCMSP、GeneCard、OMIM、PharmGKB数据库获取翘芩清肺剂活性成分及治疗COPD的潜在作用靶点,运用Cytoscape3.9.1软件构建"药物-活性成分-靶点-疾病"网络图,于STRING平台构建蛋白质相互作用(PPI)图,通过Cytoscape3.9.1软件MCC算法识别图中关键靶点.通过DAVID平台进行GO功能、KEGG通路富集分析;运用Autodock Vina软件将重要靶点及有效成分进行分子对接.结果 翘芩清肺剂治疗COPD的潜在作用靶点共167个,重要活性成分为槲皮素、木犀草素,PPI网络中的关键基因为AKT1、TP53、STAT3、JUN、TNF、MAPK3等;GO功能生物过程富集方面涉及对雌二醇的反应、对脂多糖的反应、对乙醇的反应等;KEGG通路富集分析筛选出173条通路,主要富集于PI3K-Akt信号通路、IL-17信号通路、癌症通路等.分子对接验证其重要靶点MAPK3、EGFR、IL6与有效成分槲皮素、木犀草素均具有一定的结合能力.结论 翘芩清肺剂治疗COPD的机制主要与抗炎、改善气道重塑、抗肺纤维化相关,且经过多靶点、多通路发挥作用.
Abstract
Objective To investigate the mechanism of Qiaoqin Qingfei Decoction in treaing chronic obstructive pulmonary disease(COPD)based on network pharmacology and molecular docking technique.Methods The active components of Qiaoqin Qingfei Decoction and its potential targets for the treatment of COPD were obtained with the help of TCMSP database,Genecard database,OMIM database and PharmGKB database.Cytoscape 3.9.1 software was used to construct the network diagram of"drugs-active components-potential targets-diseases",and protein-protein interaction(PPI)was constructed on the STRING platform.Key targets in the action maps were identified by the MCC algorithm in Cytoscape 3.9.1 software.GO function,KEGG pathway enrichment analysis were performed by DAVID platform.Finally,Autodock Vina software was used for molecular docking of important targets and active components.Results There were 167 potential targets of Qiaoqin Qingfei Decoction in the treatment of COPD,and the important active components were quercetin and luteolin.The key genes in the PPI network were AKT1,TP53,STAT3,JUN,TNF,MAPK3,etc.GO functional biological process enrichment involved the response to estradiol,the response to lipopolysaccharide,and the response to ethanol;KEGG pathway enrichment analysis screened 173 pathways,mainly enriched in PI3K-Akt signaling pathway,IL-17 signaling pathway,and cancer pathway.Molecular docking verified that its important targets MAPK3,EGFR,and IL6 had certain binding ability to the active components quercetin and luteolin.Conclusion The mechanism of Qiaoqin Qingfei Decoction in treating COPD is mainly related to anti-inflammation,improving airway remodeling and anti-pulmonary fibrosis,and plays a role through multiple targets and multiple pathways.
国家科技期刊平台
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