网络药理学结合分子对接技术分析雷公藤甲素治疗内异症的机制

Network Pharmacology Combined with Molecular Docking Technology to Analyze the Mechanism of Triptolide Ain the Treatment of Endometriosis

目的 选取雷公藤多苷的主要活性物质雷公藤甲素,基于网络药理学结合生物信息分析及分子对接分析雷公藤甲素治疗子宫内膜异位症(endometriosis, EMS)的潜在靶点和通路。方法 通过ChEMBL平台进行雷公藤甲素靶点收集,通过OMIM、TTD、PharmGKB数据库找出EMS的靶点;取药物靶点和疾病靶点两者的交集构建PPI网络,利用Cytoscape软件及R包筛选出核心靶点;使用string在线平台对核心靶点进行GO分析和KEGG分析。使用分子对接和生物信息分析对关键靶点进行进一步验证。结果 雷公藤甲素与EMS的共同靶点有73个,筛选出核心靶点13个,GO和KEGG富集分析发现生殖器官的发育、凋亡信号通路的调控、类固醇激素及其受体的生物功能及内分泌抵抗通路最为相关。结论 预测了雷公藤甲素治疗EMS的核心靶点、生物学过程以及关键信号通路,将有助于更好地理解雷公藤多苷在EMS治疗中的机理,为其基础研究提供一些参考。

Objective To select the main active substance of Tripterygium wilfordii glycosides,Tripterygium wilfordii Hook.f.,and analyze the potential targets and pathways of Tripterygium wilfordii Hook.f.in the treatment of endometriosis(EMS)based on network pharmacology combined with bioinformatics analysis and molecular docking.Methods Collect targets of Triptolide A through the ChEMBL platform,and identify targets of EMS through OMIM,TTD,and PharmaGKB databases;Construct a PPI network by taking the intersection of drug targets and disease targets,and use Cytoscape software and R package to screen out core targets;Perform GO analysis and KEGG analysis on core targets using the string online platform.Further validation of key targets using molecular docking and bioinformatics analysis.Results As a result,there were 73 common targets of Triptolide A and EMS,and 13 core targets were screened.GO and KEGG enrichment analysis revealed that the development of reproductive organs,regulation of apoptosis signaling pathways,biological functions of steroid hormones and their receptors,and endocrine resistance pathways were most closely related.Conclusion The conclusion predicts the core targets,biological processes,and key signaling pathways of Tripterygium wilfordii glycosides in the treatment of EMS,which will help to better understand the mechanism of Tripterygium wilfordii glycosides in EMS treatment and provide some reference for its basic research.