基于网络药理学和分子对接颠倒泻心汤治疗慢性萎缩性胃炎的作用机制
The Mechanism of Reverse Xiexin Decoction in Treating Chronic Atrophic Gastritis based on Network Pharmacology and Molecular Docking
刘姣 1刘卿辉 1游运舸2
作者信息
- 1. 湖南中医药大学研究生院,长沙 410036
- 2. 湖南中医药大学附属常德医院脾胃肝病科,湖南常德 415099
- 折叠
摘要
目的 运用网络药理学和分子对接探讨颠倒泻心汤治疗慢性萎缩性胃炎(CAG)的作用机制.方法 用中药系统药理学数据库与分析平台(TCMSP)筛选颠倒泻心汤药物靶点基因;GeneCards、OMIM数据库查找CAG靶点;韦恩在线绘图工具获得共同靶点.利用Cytoscape 3.9.0 软件以及String数据库构建药物-活性成分-潜在靶点网络图和蛋白质-蛋白质相互作用(PPI)网络图.利用Bioconductor软件进行基因本体(GO)生物过程和京都基因与基因组百科全书(KEGG)通路富集分析.选取度值排名前3 的靶点蛋白和活性成分使用Autodock程序进行分子对接.结果 共筛选得到141 种药物活性成分,101 个潜在靶点,232 条信号通路.关键靶点 STAT3、JUN、AKT1 与活性成分槲皮素(Quercetin)、黄芩素(baicalein)和β-胡萝卜素(beta-carotene)的亲和力较好.结论 颠倒泻心汤通过调节细胞增殖与凋亡、免疫炎症反应、脂质代谢、致癌因子等多途径治疗 CAG.尤以脂质和动脉粥样硬化信号通路为主,这与 CAG"微癥瘕"理论相对应,证实颠倒泻心汤是通过调节胃内癥瘕对CAG起到治疗作用.
Abstract
Objective To explore the mechanism of reverse Xiexin Decoction in treating chronic atrophic gastritis based on network pharmacology and molecular docking.Methods TCMSP was used to screen the drug target gene of Diandao Xiexin decoction.Genecards,OMIM database to find CAG targets;Venn online mapping tools for common targets.Cytoscape 3.9.0 software and the String database were used to construct drug-active ingredient-potential target network diagrams and PPI network diagrams.GO and KEGG enrichment analysis with Bioconductor software.The top 3 target proteins and active ingredients are selected for molecular docking using the Autodock program.Results A total of 141 active pharmaceutical ingredients,101 potential targets and 232 signaling pathways were screened.The key targets STAT3,JUN and Akt1 have good affinity with the active ingredients quercetin,baicalein and β-carotene.Conclusion Diandao Xiexin decoction treats CAG by regulating cell proliferation and apoptosis,immune inflammatory response,lipid metabolism,carcinogenic factors and other aspects.In particular,lipid and atherosclerotic signaling pathways were dominant,which corresponds to the theory of"micro-lump"of CAG,confirming that reverse Xiaxin Decoction plays a therapeutic role in treating CAG by regulating intra-gastric lump.
关键词
颠倒泻心汤/慢性萎缩性胃炎/网络药理学/分子对接Key words
Diandao Xiexin decoction/Chronic atrophic gastritis/Network pharmacology/Molecular docking引用本文复制引用
出版年
2024
国家科技期刊平台
NSTL
万方数据