目的 利用网络药理学和分子对接技术,探讨丹红注射液防治肺纤维化的作用靶点.方法 通过TCMSP数据库检索丹参和红花的有效成分,将各有效成分带入TCMSP数据库和Swiss TargetPrediction数据库获得有效成分的作用靶点,从GeneCards数据库获取肺纤维化的治疗靶点,把成分靶点和疾病靶点交集后,使用String数据库构建蛋白互作网络(PPI)并分析.利用R软件进行基因本体(GO)和京都基因与基因组百科全书(KEGG)通路分析.最后通过AutoDock软件对核心成分和靶点进行分子对接.结果 共获得172个交集靶点,GO富集分析显示对外源性刺激的反应、炎症反应、凋亡过程的负调控等可能参与到丹红注射液治疗肺纤维化进程.KEGG富集分析显示丹红注射液治疗肺纤维化的信号通路主要集中于10条,其中脂质和动脉粥样硬化(lipid and atherosclerosis)、糖尿病并发症中的AGE-RAGE 信号通路(AGE-RAGE signaling pathway in diabetic complications)、流体剪切力与动脉粥样硬化(fluid shear stress and atherosclerosis)这3条通路最为关键.分子对接结果显示,丹红注射液的关键成分木犀草素(luteolin)和丹参酮ⅡA(tanshinone ⅡA)可与核心靶点EGFR、SRC匹配.结论 通过网络药理学及分子对接的方法,找到了丹红注射液治疗肺纤维化的可能潜在靶点,预测了其发挥药理作用的关键通路.
Investigating the mechanism of Danhong Injection in the treatment of pulmonary fibrosis through network pharmacology and molecular docking technology
Objective To explore the action targets of Danhong Injection in preventing and treating pul-monary fibrosis utilizing network pharmacology and molecular docking technology.Methods Effective com-ponents of Danshen(Salvia miltiorrhiza)and Honghua(Carthamus tinctorius)were retrieved from the TCMSP database.The action targets of these components were obtained from the TCMSP database and the Swiss Tar-getPrediction database.Treatment targets for pulmonary fibrosis were retrieved from the GeneCards database.After obtaining the intersection of component targets and disease targets,a protein-protein interaction network(PPI)was constructed using the String database to be analyzed.The R software was used to conduct Gene On-tology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway analyses.Subsequently,the AutoDock software was utilized for the molecular docking of core components and targets.Results A total of 172 intersecting targets were obtained,GO enrichment analysis revealed potential involvement of the response to exogenous stimuli,inflammatory response,and negative regulation of apoptosis process in the treatment of pulmonary fibrosis with Danhong Injection.Furthermore,KEGG enrichment analysis showed that the signa-ling pathways involved in treating pulmonary fibrosis with Danhong Injection were mainly concentrated in 10 pathways,with lipid and atherosclerosis,AGE-RAGE signaling pathway in diabetic complications,and fluid shear stress and atherosclerosis being the most critical.The molecular docking results showed that the key components of Danhong Injection,luteolin and Tanshinone ⅡA,could match with the core targets EGFR and SRC.Conclusion Through network pharmacology and molecular docking technology,potential targets for Danhong Injection in treating pulmonary fibrosis were identified,and key pathways for its pharmacological effects were predicted.
万方数据
维普
