基于网络药理学及分子对接的方法探讨栀子治疗非酒精性脂肪肝的作用机制

xploring Mechanism of Gardenia jasminoides against Non-Alcoholic Fatty Liver Disease by Network Pharmacology and Molecular Docking Method

摘要: 目的：运用网络药理学的数据挖掘技术探究栀子治疗非酒精性脂肪肝的作用机制。方法：通过中药系统药理数据库及分析平台(TCMSP)筛选栀子的有效活性成分及潜在作用靶点，借助Cytoscape 3.8.2软件绘制栀子活性成分–作用靶点网络；通过DrugBank数据库及GeneCards数据库检索非酒精性脂肪肝的疾病靶基因，将结果整合入STRING数据库中以获得蛋白质相互作用关系，最终运用DAVID数据库为其结果阐明信号通路和生物途径，借助Autodock将栀子核心活性成分与关键靶点进行分子对接。结果：经过初步筛选，总计获得12个活性化合物，具有193个潜在靶点，其中JUN、IL-6、TNF、AKT1、TP53为栀子治疗非酒精性脂肪肝的核心靶点，同时涉及到胰岛素抵抗、癌症通路、肿瘤坏死因子信号通路、MAPK信号通路、toll样受体信号通路、细胞凋亡等多条重要的信号通路，且栀子核心活性成分与关键靶点对接良好。结论：本研究初步验证了栀子治疗非酒精性脂肪肝的多成分、多靶点、多通路途的作用特点。

Abstract: Objective: Using the data mining technology of network pharmacology to explore the mechanism of Gardenia in the treatment of non-alcoholic fatty liver. Methods: Screen the effective active ingredients and potential targets of Gardenia through the pharmacological database and analysis platform of the traditional Chinese medicine system, and draw the network of active ingredients-target points of Poria with the help of Cytoscape 3.8.2. Search for non-alcoholic fatty liver disease target genes through the DrugBank database and GeneCards database, integrate the results into the STRING database to obtain protein interaction relationships, and finally use the DAVID database to clarify the signal pathways and biological pathways for its results. Autodock was used to conduct molecular docking between the core active ingredients of Gardenia jasminoides and key targets. Results: After preliminary screening, a total of 12 active compounds were obtained, with 193 potential targets, among which JUN, IL-6, TNF, AKT1, and TP53 are the core targets for the treatment of non-alcoholic fatty liver with gardenias, which also involve insulin resistance, Cancer pathway, tumor necrosis factor signaling pathway, MAPK signaling pathway, toll-like receptor signaling pathway, apoptosis and many other important signaling pathways. Moreover, the core active components of Gardenia jasminoides had good docking with key targets. Conclusion: This study preliminarily verified the characteristics of multi-component, multi-target, and multi-pathway effects of Gardenia in the treatment of non-alcoholic fatty liver.