参苓白术散“异病同治”2型糖尿病与溃疡性结肠炎的网络药理学与分子对接研究  

Study on network pharmacology and molecular docking of Shenling Baizhu Powder for treating different diseases with same method on type 2 diabetes mellitus and ulcerative colitis

作　　者：张玉雯 马重阳 金琦 巴寅颖[2] 王文娟[2] 高彦彬[2] 王天芳 王佳佳[2] Zhang Yuwen;Ma Chongyang;Jin Qi;Ba Yinying;Wang Wenjuan;Gao Yanbin;Wang Tianfang;Wang Jiajia(School of Clinical Medicine of Traditional Chinese Medicine,Capital Medical University,Beijing 100010,China;School of Traditional Chinese Medicine,Capital Medical University,Beijing 100069,China;School of Traditional Chinese Medicine,Beijing University of Chinese Medicine,Beijing 100029,China)

机构地区：[1]首都医科大学中医药临床医学院,北京100010 [2]首都医科大学中医药学院,北京100069 [3]北京中医药大学中医学院,北京100029

出　　处：《国际中医中药杂志》2023年第12期1555-1562,共8页International Journal of Traditional Chinese Medicine

基　　金：国家自然科学基金项目(82104765);北京市中医药薪火传承“3+3”工程冯建春名医传承工作站建设项目(2015-SZ-C-58)。

摘　　要：目的根据中医"异病同治"理论,运用网络药理学方法探讨参苓白术散治疗T2DM与溃疡性结肠炎的分子关联规律。方法采用TCMSP、ETCM中药化学成分数据库获取参苓白术散的化学成分并预测其作用靶点;结合OMIM、GeneCards、DrugBank、TTD疾病数据库获取T2DM与溃疡性结肠炎的靶点,利用微生信平台获取参苓白术散化学成分、T2DM、溃疡性结肠炎的交集靶点,应用Cytoscape 3.8.2软件绘制"中药-化学成分-靶点"网络及"有效成分-交集靶点"网络。借助STRING数据库对交集靶点进行GO功能富集分析、KEGG通路富集分析。应用STRING数据库构建交集靶点PPI网络,应用Cytoscape 3.8.2软件的CytoNCA插件获取核心靶点。采用分子对接技术检验复方的核心成分与靶点的效应关系。结果获得参苓白术散化学成分176个,对应靶点226个,T2DM靶点11478个,溃疡性结肠炎靶点4857个,药物化学成分与疾病交集靶点162个。GO功能及KEGG通路富集分析获得相关生物过程1789个、分子功能163个、细胞组分92个,获得192条通路,主要涉及AGE-RAGE、TNF、IL-17、MAPK、PI3K-Akt信号通路等。参苓白术散核心成分主要为谷固醇、木犀草素、山柰酚、柚皮素、β-胡萝卜素等,核心靶点包括EGFR、ALB、IL1B、CASP3、ESR1、VEGFA、PTGS2、TNF、IL6、MYC、AKT1、JUN、TP53等。分子对接结果显示,核心化学成分与核心靶点具有较好的结合活性。结论参苓白术散通过作用于TNF、IL1B、IL6、AKT1、VRGFA、PTGS2、MYC、JUN、TP53等核心靶点,调节IL-17信号通路、TNF信号通路、MAPK信号通路、AGE-RAGE信号通路等,改善组织炎症损伤、黏膜屏障损伤、免疫调节失衡、肠道菌群失调、胰岛素抵抗、细胞凋亡、氧化应激等生物进程,异病同治T2DM与溃疡性结肠炎。Objective To discuss the molecular association pattern of Shenling Baizhu Powder for type 2 diabetes(T2DM)and ulcerative colitis through network pharmacology method based on the theory of"treating different diseases with same method"in TCM.Methods The TCMSP and ETCM Chinese medicine chemical composition databases were used to obtain the chemical composition and predict the targets of Shenling Baizhu Powder.The OMIM,GeneCards,DrugBank and TTD disease databases were used to obtain the disease targets of T2DM and ulcerative colitis.The intersection targets of chemical composition of Shenling Baizhu Powder,T2DM and ulcerative colitis were obtained by Bioinformatics platform.Cytoscape 3.8.2 software was used to map the"Chinese materia medica-component-target"network and"effective component-intersection target"network.The GO enrichment analysis and KEGG pathway analysis of the intersection targets were performed with the STRING platform.The intersection target protein-protein interaction network was constructed by STRING database,and core targets were obtained using the CytoNCA plugin of Cytoscape 3.8.2 software.AutodockTools software was applied to validate the molecular docking between the core chemical components and the core targets of Shenling Baizhu Powder.Results Totally 176 chemical components of Shenling Baizhu Powder,226 corresponding targets,11478 T2DM targets,4857 Ulcerative targets of ulcerative colitis,and 162 intersection targets of medicinal chemistry components and diseases were obtained.1789 related biological processes,163 molecular functions,92 cell constituents,and 192 signaling pathways were obtained by GO enrichment analysis and KEGG pathway analysis.The signaling pathways were mainly about AGE-RAGE,TNF,IL-17,MAPK,PI3K-Akt signaling pathways,etc.The core components of Shenling Baizhu Powder were mainly sitosterol,luteolin,kaempferol,naringenin,beta-carotene,etc.The core targets were EGFR,ALB,IL1B,CASP3,ESR1,VEGFA,PTGS2,TNF,IL6,MYC,AKT 1,JUN,TP53,etc.The core chemical components had tight correlat

关 键 词：参苓白术散 异病同治 糖尿病 2型 结肠炎 溃疡性 网络药理学 分子对接模拟 

分 类 号：R285[医药卫生—中药学]