基于网络药理学和分子对接探索栀子苷治疗非酒精性脂肪肝的分子机制  

Exploration of Molecular Mechanism of Geniposide in the Treatment of Non-Alcoholic Fatty Liver Based on Network Pharmacology and Molecular Docking

作　　者：王淑斐 徐源 杨晓露 曹姗 苟小军 WANG Shufei;XU Yuan;YANG Xiaolu;CAO Shan;GOU Xiaojun(Central Laboratory of Baoshan District Hospital of Integrated Traditional Chinese and Western Medicine of Shanghai,Shanghai 20199,China;School of Pharmacy,Shaanxi Univesity of Chinese Medicine,Xianyang 712046,China;Pharmacy Department of Baoshan District Integrated Traditional Chinese and Western Medicine Hospital,Shanghai 201999,China)

机构地区：[1]上海市宝山区中西医结合医院中心实验室,上海201999 [2]陕西中医药大学药学院,陕西咸阳712046 [3]上海市宝山区中西医结合医院药剂科,上海201999

出　　处：《陕西中医药大学学报》2025年第2期35-43,共9页Journal of Shaanxi University of Chinese Medicine

基　　金：国家自然科学基金面上项目(82074083);上海市自然基金项目(23ZR1447600);上海中医药大学科技发展项目(23KFL059)。

摘　　要：目的基于网络药理学技术和分子对接分析栀子苷治疗非酒精性脂肪肝的目标靶点及分子作用机制。方法将已知确定的活性成分栀子苷通过DISGENE、OMIM、TTD、PharmGkb等数据库获取NAFLD相关靶点。通过STRING数据库对药物疾病靶蛋白进行蛋白质-蛋白质相互作用(PPI)网络构建,运用Cytoscape3.7.2软件进行关键靶点筛选;在此基础上采用使用David对潜在作用靶点进行富集分析,得到GO和KEGG富集分析的柱状图和通路图,分析栀子苷治疗NAFLD的生物过程和信号通路。最后利用Autodock-vina软件进行分子对接,选择蛋白互作网络中度值排名前10位的重要靶点进行分子对接,验证结合活性。结果栀子苷可以通过与核心靶点结合来发挥治疗NAFLD的作用。栀子苷可以通过调节信号转导途径(如HIF-1和AGE-RAGE信号通路)来干扰NAFLD细胞的增殖和凋亡。这将加深和丰富我们对栀子苷对治疗NAFLD潜在机制的理解,并为后续研究提供理论依据。结论栀子苷可能主要作用于AKT1、BCL2和TGFB1等靶点,影响HIF-1和AGE-RAGE信号通路起到治疗NAFLD的效果。Objective To analyze the target targets and molecular mechanism of action of geniposide for the treatment of non-alcoholic fatty liver(NAFLD)based on network pharmacology techniques and molecular docking.Methods The known identified active ingredient geniposide was used to obtain NAFLD-related targets through DISGENE,OMIM,TTD,PharmGkb and other databases.Protein-protein interaction(PPI)network construction of drug-disease target proteins was carried out through STRING database,and Cytoscape3.7.2 software was applied to screen key targets;on this basis,enrichment analysis of potential action targets was adopted using David,and histograms and pathway diagrams of GO and KEGG enrichment analyses were obtained,and the biological process and pathway diagrams of gardenia glycoside treatment of NAFLD were analyzed.NAFLD biological processes and signaling pathways.Finally,molecular docking was carried out by using Autodock-vina software,and the important targets with the top 10 degree values in the protein interaction network were selected for molecular docking to verify the binding activity.Results Geniposide can exert therapeutic effects on NAFLD by binding to core targets.Geniposide can interfere with the proliferation and apoptosis of NAFLD cells by modulating signaling pathways(e.g.,HIF-1 and AGE-RAGE signaling pathways).This will deepen and enrich our understanding of the potential mechanisms of geniposide in the treatment of NAFLD and provide a theoretical basis for subsequent studies.Conclusion Geniposide may mainly act on the targets of AKT1,BCL2 and TGFB1,and affect the HIF-1 and AGE-RAGE signaling pathways to achieve the therapeutic effect of NAFLD.

关 键 词：栀子苷 网络药理学 分子对接 非酒精性脂肪性肝病 

分 类 号：R285.5[医药卫生—中药学]