摘要
目的:探讨当归芍药散治疗溃疡性结肠炎(ulcerative colitis,UC)的作用机制.方法:首先从TCMSP数据库中获取当归芍药散有效成分及预测药物作用靶点,从GeneCards、OMIM及Disgenet数据库获取UC疾病靶点,使用Venny 2.1.0在线工具进行二者靶点交集;使用STRING在线工具构建蛋白互作网络;采用Cytoscape 3.6.0软件进行蛋白网络可视化处理并筛选关键基因;通过WebGestalt工具进行基因本体及KEGG信号通路分析;使用AtuoDock软件对关键成分与关键靶点进行分子对接.结果:当归芍药散作用靶点与UC疾病的交集靶点共63个,IL-6、CASP3、JUN、MAPK8、AKT1、RELA、MAPK14等靶点蛋白度值排名靠前,可能为当归芍药散治疗溃疡性结肠炎的关键靶点;KEGG信号通路结果显示交集基因富集于Th17细胞分化通路、IL-17信号通路、肿瘤坏死因子信号通路等.分子对接结果显示IL-6 和有效成分Paeoniflorgenone、Albiflorin_qt、Paeoniflorin及Stigmasterol结合性能均较好.结论:当归芍药散治疗UC的作用机制是多靶点、多通路的复杂过程,其机制可能与调节免疫反应、炎症等相关通路有关.
Abstract
Objective:To explore the role and mechanism of Danggui Shaoyao Powder in the treatment of ulcerative colitis(UC).Methods:Firstly,effective components of Danggui Shaoyao Powder were obtained from the TCMSP database,and the predicted drug action targets were obtained.Disease targets of UC were collected from GeneCards,OMIM,and Disgenet databases,and the intersection of targets was analyzed using the Venny 2.1.0 online tool.The protein-protein interaction network was constructed using the STRING online tool.Cytoscape 3.6.0 software was used for protein network visualization and key gene screening.Gene ontology and KEGG pathway analysis were performed using the WebGestalt tool.Molecular docking of key components with key targets was conducted using AutoDock software.Results:There were 63 intersection targets between the action targets of Danggui Shaoyao Powder and UC disease targets.Targets such as IL-6,CASP3,JUN,MAPK8,AKT1,RELA,and MAPK14 ranked high in protein degree and may be key targets for the treatment of ulcerative colitis with Danggui Shaoyao Powder.KEGG analysis reveals enrichment of intersecting genes in pathways such as Th17 cell differentiation,IL-17 signaling,and tumor necrosis factor signaling.Molecular docking results showed that IL-6 had good binding properties with the effective components Paeoniflorgenone,Albiflorin_qt,Paeoniflorin,and Stigmasterol.Conclusion:Danggui Shaoyao Powder's mechanism in UC treatment involves multiple targets and pathways,potentially modulating immune and inflammatory responses.
维普
万方数据