基于GEO数据库结合网络药理学和分子对接探讨知母皂苷AIII治疗溃疡性结肠炎的作用机制  

Action mechanism of timosaponin AIII in the treatment of ulcerative colitis based on GEO database combined with network pharmacology and molecular docking

作　　者：王涛 王玲玲[3] 梁悦 曾杰[1] 肖潮达 彭佼 WANG Tao;WANG Lingling;LIANG Yue;ZENG Jie;XIAO Chaoda;PENG Jiao(School of Pharmacy,Guizhou Medical University,Guiyang 550004,China;Department of Pharmacy,Peking University Shenzhen Hospital,Shenzhen 518000,China;Research and Development Center of Fine Chemical Engineering,Guizhou University,Guiyang 550025,China)

机构地区：[1]贵州医科大学药学院,贵州贵阳550004 [2]北京大学深圳医院药学部,广东深圳518000 [3]贵州大学精细化工研究开发中心,贵州贵阳550025

出　　处：《贵州科学》2025年第2期1-6,共6页Guizhou Science

摘　　要：目的:通过网络药理学和分子对接方法研究知母皂苷AIII治疗溃疡性结肠炎(Ulcerative Colitis,UC)的潜在作用机制,为其临床应用提供理论依据。方法:从PubChem、Swiss Target Prediction和Pharmmapper数据库获得小分子结构和作用靶点;同时,通过GeneCards、OMIM、GEO数据库获得UC相关靶点,利用韦恩图获取治疗UC潜在靶点。随后,对PPI网络进行拓扑分析,筛选出知母皂苷AIII治疗UC核心靶点,同时,通过R软件对潜在靶点进行GO和KEGG富集分析,获取具有显著差异的条目(P<0.05);最后,采用分子对接的方法对筛选出的核心靶点进行分子对接模拟,验证结合效果。结果:通过对PPI网络拓扑分析筛选出7个核心靶点,分别为AKT1、EGFR、SRC、PIK3R1、GRB2、STAT1、STAT3;GO富集分析显示知母皂苷AIII可调节对肽激素的反应、趋性和对肽类激素的反应等生物过程,KEGG通路富集分析显示知母皂苷AIII可调节PI3K-Akt、MAPK、EGFR等信号通路;分子对接结果显示知母皂苷AIII与核心靶点之间均能自发稳定的结合,并且结合效果均优于一线抗炎药物。结论:知母皂苷AIII治疗UC可能与多个靶点、多条信号通路相关。In this study,network pharmacology and molecular docking were used to investigate the potential action mechanism of timosaponin AIII in the treatment of ulcerative colitis(UC),so as to provide a theoretical basis for its clinical application.Small molecule structures and drug targets were obtained through PubChem,Swiss Target Prediction and Pharmmapper databases.UC-related targets were obtained through GeneCards,OMIM and GEO databases,and the potential targets for the treatment of UC were obtained by using the Wayne diagram.Topological analysis of the PPI network was performed to screen out the core targets of timosaponin AIII in the treatment of UC,and GO and KEGG enrichment analysis of the potential targets were performed to obtain the entries with significant differences(P<0.05).Finally,molecular docking was carried out on the screened core targets to verify the binding effect.The seven core targets were AKT1,EGFR,SRC,PIK3R1,GRB2,STAT1,and STAT3.GO enrichment analysis showed that timosaponin AIII could regulate biological processes such as response to peptide hormones,chemotaxis,and response to peptide hormones.KEGG pathway enrichment analysis showed that timosaponin AIII could regulate signaling pathways such as PI3K-Akt,MAPK,and EGFR.Molecular docking results showed that timosaponin AIII could spontaneously and stably bind to the core targets.In conclusion,timosaponin AIII treats ulcerative colitis through multi-targets and multi-pathways.

关 键 词：知母皂苷AIII 溃疡性结肠炎 网络药理学 作用机制 分子对接 

分 类 号：R285[医药卫生—中药学]