目的:利用网络药理学研究芍药甘草汤治疗功能性腹痛的机制。方法:基于网络药理学,通过多种数据库进行药物化学成分的收集以及核心靶点预测;结合相关软件构建PPI网络、GO富集分析和KEGG通路分析,预测芍药甘草汤治疗儿童功能性腹痛的机制。结果:筛选出芍药甘草汤中102个活性成分,包括甘草酚、芍药苷、甘草吡喃香豆素等,治疗疾病的核心靶点蛋白11个,包含HSP90AA1、AKT1、STAT3等。KEGG通路富集分析得到20条潜在信号通路,主要涉及MAPK信号通路、HIF-1信号通路等。结论:芍药甘草汤治疗功能性腹痛具有多通路、多靶点的特性,可能通过影响MAPK信号通路、HIF-1信号通路,进而达到治疗的目的。Objective: To study the mechanism of Shaoyao Gancao decoction in the treatment of functional abdominal pain using network pharmacology. Methods: Based on network pharmacology, a variety of databases were used to collect chemical components and predict core targets. Combined with relevant software, PPI network, GO enrichment analysis and KEGG pathway analysis were constructed to predict the mechanism of Shaoyao Gancao decoction in the treatment of functional abdominal pain in children. Results: A total of 102 active ingredients in Shaoyao Gancao Decoction were screened, including glycyrol, paeoniflorgenone, licopyranocoumarin, etc., and 11 core target proteins were screened, including HSP90AA1, AKT1, STAT3, etc. KEGG pathway enrichment analysis identified 20 potential signaling pathways, mainly involving MAPK signaling pathway and HIF-1 signaling pathway. Conclusion: Shaoyao Gancao Decoction has the characteristics of multi-pathway and multi-target in the treatment of functional abdominal pain, and may affect the MAPK signaling pathway and HIF-1 signaling pathway to achieve the purpose of treatment.
基于网络药理学联合转录组学数据探究肉苁蓉总苷拟雌激素作用的潜在机制.将肉苁蓉总苷(Glycosides of Cistanchedeserticola,GCs)中40个具有拟雌激素作用的活性成分,利用TCMSP、SymMap、ETCM、Stitch和QSAR数据库预测靶点,通过Genecards和OMIM数据库检索雌激素缺乏疾病靶点信息;筛选关键靶点并构建PPI网络;对核心靶基因进行GO功能富集分析及KEGG通路富集分析,找出关键靶点与通路.结合课题组前期转录组学数据与网络药理学预测靶点、KEGG通路进行关联分析,深入揭示GCs拟雌激素作用的机制.筛选的作用靶点共有183个,雌激素缺乏疾病作用靶点共有1712个,得到核心关键靶点24个;GO功能及KEGG通路富集显示肉苁蓉总苷主要作用于细胞因子受体结合、雌激素受体结合、生长因子受体结合、核受体活性、核激素受体结合、类固醇激素受体活性、激素受体结合等生物学过程,调控肿瘤坏死因子(TNF)信号通路、白细胞介素-17(IL-17)信号通路、缺氧诱导因子-1(HIF-1)信号通路、雌激素信号通路等通路.与转录组数据比对分析,24个核心靶点,除Mcl1、Gcg外,其余全部检测到基因表达变化情况,其中Ar、Casp8、Esr1、Fos、Hmox1为差异表达基因.共有KEGG通路68条,主要为雌激素信号通路、cAMP信号通路、TNF信号通路等.肉苁蓉总苷可通过“多成分-多靶点-多通路”发挥拟雌性激素作用,其机制可能与调控雌激素信号通路、cAMP信号通路、TNF信号通路有关.
目的:探讨楤木治疗痛风的潜在活性成分和可能的作用机制。方法:在知网、万方、TCMSP、PubChem、DisGeNET等数据库检索楤木潜在活性成分、靶点以及痛风相关靶点。将交集靶点导入STRING和Cytoscape3.9.1软件中进行分析,并利用Cytohubba插件挖掘楤木治疗痛风的核心基因。应用DAVID数据库进行GO和KEGG富集剖析,利用Auto Dock Tools-1.5.6和PyMOL软件进行分子对接和可视化分析。结果:得到楤木活性成分109个,化合物预测靶点475个,交集靶点33个。拓扑学分析后得到9个治疗痛风的核心靶点。GO和KEGG富集分析显示涉及多个生物过程、细胞组分和分子功能。关键信号通路包含IL-17、Rap1、VEGF和TNF等。分子对接均呈现较好的结合活性。结论:楤木治疗痛风具有“多靶点、多成分、多通路”的特点,为后续进一步实验研究提供了理论基础。Objective: To explore the potential active ingredients of Aralia chinensis in the treatment of gout and the possible mechanism of action. Methods: The potential active ingredients, targets and gout related targets of Aralia chinensis were searched in knowledge network, Wanfang, TCMSP, PubChem, DisGeNET and other databases. The intersection targets were imported into STRING and Cytoscape3.9.1 software for analysis, and the core genes of Aralia chinensis in the treatment of gout were discovered by Cytohubba plug-in. GO and KEGG enrichment were analyzed using DAVID database, and molecular docking and visual analysis were performed using Auto Dock Tools-1.5.6 and PyMOL software. Results: 109 active components, 475 predicted targets and 33 intersection targets of Aralia chinensis were obtained. After topological analysis, 9 core targets for the treatment of gout were obtained. GO and KEGG enrichment analyses showed that multiple biological processes, cell components and molecular functions were involved. Key signaling pathways include IL-17, Rap1, VEGF and TNF. The molecular docking showed good binding
