基于网络药理学和分子对接技术的五味子治疗代谢相关脂肪性肝病研究  

Study of Schisandra chinensis in Treating Metabolic Associated Fatty Liver Disease Based on Network Pharmacology and Molecular Docking Technology

作　　者：孙靖辉[1] 林豪 王阔 曾钦成 李贺[1] 王春梅[1] 陈建光[1] SUN Jinghui;LIN Hao;WANG Kuo;ZENG Qincheng;LI He;WANG Chunmei;CHEN Jianguang(Pharmacy College of Beihua University,Jilin 132013,China)

机构地区：[1]北华大学药学院,吉林吉林132013

出　　处：《北华大学学报（自然科学版）》2022年第6期768-774,共7页Journal of Beihua University（Natural Science）

基　　金：国家自然科学基金项目(82274081);吉林省科技发展计划项目(YDZJ202201ZYTS213).

摘　　要：目的基于网络药理学和分子对接技术,分析预测在肝脏代谢的五味子木脂素成分及治疗代谢相关脂肪性肝病的核心成分和潜在作用机制.方法运用网络药理学筛选和分析木脂素治疗代谢相关脂肪性肝病的交集靶点,利用String网络平台和Cytoscape软件得到关键靶点,再通过Webgestalt网站对关键靶点进行KEGG和GO的富集分析;使用AutoDock Tools和Autodock Vina软件将关键靶点和核心成分进行分子对接,再通过Pymol软件进行可视化分析.结果共筛选出1361个与活性成分相关的作用靶点,与代谢相关脂肪性肝病相关的靶点有627个,交集靶点226个,其中Akt1和PPAR-γ为关键靶点.通过调控长寿调节途径、AMPK信号通路、破骨细胞分化、癌症通路等信号通路发挥治疗代谢相关脂肪性肝病作用,涉及99个GO条目,主要包括脂蛋白颗粒的反应、睫状基体、蛋白磷酸酶结合等.分子对接结果显示核心成分与关键靶点Akt1和PPAR-γ有较好的结合活性.结论本研究初步揭示了五味子酯乙、五味子乙素、五味子甲素、五味子酚、五味子醇乙、戈米辛J和当归酰戈米辛H是五味子治疗代谢相关脂肪性肝病的核心成分,其通过调控关键靶点Akt1和PPAR-γ影响长寿调节途径和AMPK信号通路,进而实现治疗代谢相关脂肪性肝病的作用.Objective To explore the Schisandra chinensis lignans(SCL)detected in the liver after oral administration and potential mechanism in treating metabolic associated fatty liver disease(MAFLD)based on network pharmacology and molecular docking technology.Method The active components in liver and corresponding targets of Schisandra chinensis were screened by network pharmacology.String network platform and Cytoscape software were used to build related network maps,histograms and get key targets,the key targets were enriched and analyzed by KEGG and GO through Webgestalt website.AutoDock Tools and Autodock Vina were used to make molecular docking between key targets and key components,Pymol software was used for visual analysis.Results A total of 1361 related targets of active ingredients were screened out.There are 627 related targets that intersect with MAFLD and intersection targets were 226,among which Akt1 and PPAR-γas the key targets.The main pathways including longevity regulating,AMPK,osteoclast differentiation and cancer signaling pathway,etc.99 GO entries were obtained,which mainly involved response to lipoprotein particle,ciliary basal body and protein phosphatase binding,etc.Molecular docking results showed that key components had good binding activity with key targets Akt1 and PPAR-γ.Conclusion This study preliminarily revealed that the main active components of Schisandra chinensis which play an anti MAFLD role are Schisantherin B,Schisandrin B,Deoxyschizandrin,Schisanhenol,Schisandrol B,Gomisin J and Angelioylgomicin H,they play an anti MAFLD role through the regulation of longevity regulating and AMPK signaling pathway,Akt1 and PPAR-γare the key targets.

关 键 词：五味子 代谢相关脂肪性肝病 网络药理学 分子对接 作用机制 

分 类 号：R285.5[医药卫生—中药学]