基于网络药理学及分子对接探究茶黄素干预代谢综合征的作用机制  

Exploring the Mechanism of Action of Theaflavins in Intervention of Metabolic Syndrome Based on Network Pharmacology and Molecular Docking

作　　者：蔡天晨 郭晓莉 邢瑞雪 马仟婷 杨晓露 银霞[2] 肖扬波 周琳[2] 刘冬敏[4] 张曙光[2] 林勇[1] 吴文亮[2,3] CAI Tianchen;GUO Xiaoli;XING Ruixue;MA Qianting;YANG Xiaolu;YIN Xia;XIAO Yangbo;ZHOU Lin;LIU Dongmin;ZHANG Shuguang;LIN Yong;WU Wenliang(Hunan Agricultural University/Key Laboratory of Tea Science of Ministry of Education,National Research Center of Engineering and Technology for Utilization of Botanical Functional Ingredients,Co-Innovation Center of Education Ministry for Utilization of Botanical Functional Ingredients,Key Laboratory for Evaluation and Utilization of Gene Resources of Horticultural Crops,Ministry of Agriculture and Rural Affairs,College of Food Science and Technology,Changsha 410128,China;Institute of Tea Research,Hunan Academy of Agricultural Sciences,Changsha 410125,China;Longping Branch,College of Biology of Hunan University,Changsha 410125,China;School of Food Science and Bioengineering,Changsha University of Science and Technology,Changsha 410114,China)

机构地区：[1]湖南农业大学茶学教育部重点实验室/国家植物功能成分利用工程技术研究中心/植物功能成分利用省部共建协同创新中心/农业农村部园艺作物基因资源评价利用重点实验室/食品科学技术学院,湖南长沙410128 [2]湖南省农业科学院茶叶研究所,湖南长沙410125 [3]湖南大学隆平分院,湖南长沙410125 [4]长沙理工大学食品与生物工程学院,湖南长沙410114

出　　处：《茶叶通讯》2024年第4期520-531,共12页Journal of Tea Communication

基　　金：湖南省农业科技创新资金项目(2024CX122);湖南省科技重大专项(2021NK1020);广西创新驱动发展专项基金项目(AA20302018);湖南省教育厅资助科研项目(21B0308)。

摘　　要：为研究4种主要茶黄素干预代谢综合征的作用机制,采用网络药理学与分子对接模拟方法,通过PharmMapper、SwissTargetPrediction、GeneCards、DisGeNET等数据库筛选相关靶点,利用David进行GO富集及KEGG通路分析,采用Cytoscape 3.10软件构建茶黄素干预代谢综合征的“成分-靶点-通路图”,最后通过Autodock Vina软件对核心靶点进行分子对接实验验证。结果表明,通过数据库筛选得到73个茶黄素与代谢综合征交集靶点基因。GO富集分析显示,有293个生物过程、35个细胞组分和75个分子功能被富集;KEGG通路富集分析显示,有105个信号通路被富集。经过PPI互作得到ALB、IGF1、HIF1A、AKT1、PPARG、EGFR、PPKACA、NOS3等14个核心靶点。分子对接表明茶黄素与核心靶点(NOS3、EGFR、ALB)之间具有较高结合亲和力。同时茶黄素主要通过氢键、π-π共轭作用与靶点蛋白结合,进而达到干预代谢综合征的目的。这表明茶黄素可通过多个靶点以及多条通路干预代谢综合征。In order to study the mechanism of action of four main theaflavins in intervention of metabolic syndrome,network pharmacology and molecular docking simulation methods were used,the relevant targets were screened through PharmMapper,SwissTargetPrediction,GeneCards,DisGeNET and other databases,David was used for GO enrichment and KEGG pathway analysis,Cytoscape 3.10 software was used to construct a"component-target-pathway map"of theaflavins in intervention of metabolic syndrome,finally molecular docking experiments were conducted on the core targets using Autodock Vina software.The results showed that 73 target genes for the intersection of theaflavins and metabolic syndrome were identified through database screening.GO enrichment analysis showed that 293 biological processes,35 cellular components,and 75 molecular functions were enriched;KEGG pathway enrichment analysis revealed that 105 signaling pathways were enriched.Through PPI interaction,14 core targets including ALB,IGF1,HIF1A,AKT1,PPARG,EGFR,PPKACA,and NOS3 were obtained.Molecular docking shows that theaflavins have high binding affinity to core targets(NOS3,EGFR and ALB).At the same time,theaflavins mainly bind to target proteins through hydrogen bonding andπ-πconjugation,thereby intervening in metabolic syndrome.It indicates that theaflavins can intervene in metabolic syndrome through multiple targets and pathways.

关 键 词：茶 功能成分 茶黄素 代谢综合征 多靶点 网络药理学 分子对接 作用机制 

分 类 号：S571.1[农业科学—茶叶生产加工] R285[农业科学—作物学]