基于网络药理学和分子对接技术探讨山楂茶防治肥胖症的分子机制  

Interpreting the Molecular Mechanism of Hawthorn Tea Compound on Obesity

作　　者：包鹃 易紫涵 骆雨 廖彩云 邓延秋 唐红珍[1,2] BAO Juan;YI Zihan;LUO Yu;LIAO Caiyun;DENG Yanqiu;TANG Hongzhen(Guangxi University of Traditional Chinese Medicine,Nanning 530200,China;Guangxi Collaborative Innovation Center for Transformation and Application of TCM Scientific and Technological Achievements,Nanning 530200,China)

机构地区：[1]广西中医药大学,广西南宁530200 [2]广西中医药科技成果转化与应用协同创新中心,广西南宁530200

出　　处：《药物生物技术》2024年第6期604-611,共8页Pharmaceutical Biotechnology

基　　金：国家自然科学基金地区科学基金项目(No.81660783);中国-东盟中医药大健康产业国际创新中心项目(No.桂科AD20297142);广西中医药科技成果转化与应用协同创新中心项目(No.05024040);2021年大学生创新创业训练计划项目(No.S202110600096);2023年度广西高校中青年教师科研基础能力提升项目(No.2023KY0317)。

摘　　要：利用网络药理学分析探讨山楂茶防治肥胖症的活性靶点与分子机制。通过检索Batman-TCM、Swiss-Target Prediction、GeneCards、DisGeNET、NCBI等多个数据库,预测收集干菊花、丹参、山楂的活性成分、相应靶标及肥胖相关疾病基因,筛选关键靶标,通过DAVID数据库的富集分析功能,得到治疗肥胖的山楂茶关键通路所涉及的关键蛋白,在Cytoscape3.8.0软件构建网络图。拓扑分析得RXRA、PIK3CA等20个核心靶点;GO富集到1 613个生物过程,关联91项分子功能和206项细胞组成;KEGG共鉴定了信号通路142条。Degree排名前六的活性成分和基因靶点在AutoDockTools中进行分子对接,得36个结果,结果显示活性成分新丹参酮与RXRA的结合自由能最低,为-9.3 kcal/mol,新丹参酮可能通过作用于小分子RXRA而起到治疗肥胖症的作用。山楂茶作用于RXRA、PIK3R1等关键靶点,干预肥胖中神经活性配体受体相互作用通路、cAMP信号通路等,从多成分、多靶点、多通路发挥防治肥胖的作用。To explore the active target and molecular mechanism of hawthorn tea in preventing obesity by network pharmacological analysis,through the search of Batbat-TCM,SwissTargetPrediction,GeneCards,DisGeNET,NCBI and other databases,the active ingredients,corresponding targets and obesity-related disease genes of dried chrysanthemum,salvia miltiorrhiza and hawthorn were predicted and collected,and the key targets were screened.Through the enrichment analysis function of DAVID database,the key proteins involved in the critical pathway of hawthorn tea for the treatment of obesity were obtained,and the network diagram was constructed on Cytoscape3.8.0 software.20 core targets such as RXRA and PIK3CA were obtained by topological analysis.GO enrichment identified 1613 biological processes associated with 91 molecular functions and 206 cellular compositions.KEGG identified 142 signaling pathways.The six active ingredients and gene targets with the highest degree were speculatively docked in AutoDockTools,and 36 results were obtained.The results showed that the binding free energy of new tanshinone and RXRA was the lowest,which was-9.3 kcal/mol.New tanshinone may play a role in the treatment of obesity by treating small molecules of RXRA.Hawthorn tea acts on RXRA,PIK3RI and other key targets,and interferes with the neuroactive ligand-receptor interaction pathway and cAMP signaling pathway in obesity,to play a role in the prevention and treatment of obesity from multi-component,multi-target and multi-pathway.

关 键 词：山楂茶 肥胖 网络药理学 黄酮类化合物 

分 类 号：R273.14[医药卫生—中西医结合]