基于入血成分的芍药甘草汤治疗溃疡性结肠炎的网络药理学分析及分子对接验证  

Network Pharmacology and Molecular Docking Verification for Constituents Absorbed into Blood of Shaoyao Gancao Decoction in the Treatment of Ulcerative Colitis

作　　者：罗李娜[1] 陈更新[1] 钟璐璐 欧阳文[2,3] 谭洋 LUO Lina;CHEN Gengxin;ZHONG Lulu;OU Yangwen;TAN Yang(Guangdong Provincial Hospital of Chinese Medicine,Guangzhou 510120 Guangdong,China;Hunan University of Chinese Medicine,Changsha 410128 Hunan,China;Liuyang Hospital of Chinese Medicine,Liuyang 410399 Hunan,China;Key Laboratory of Modern Research of TCM,Education Department of Hunan Province,Changsha 410128 Hunan,China)

机构地区：[1]广东省中医院,广东广州510120 [2]湖南中医药大学药学院,湖南长沙410128 [3]浏阳市中医院,湖南浏阳410399 [4]湖南省普通高等学校中药现代化研究重点实验室,湖南长沙410128

出　　处：《中药新药与临床药理》2022年第11期1510-1518,共9页Traditional Chinese Drug Research and Clinical Pharmacology

基　　金：广东省科技厅计划项目(2021A151511077);广东省中医药局中医国家湿证重点实验室建设专项(20225012);广东省中医院中医药科学技术研究专项(YN2016QJ18);湖南省自然科学基金项目(2022JJ40307);湖南省教育厅项目(21C0243)。

摘　　要：目的 基于网络药理学探讨芍药甘草汤入血成分治疗溃疡性结肠炎的作用机制。方法 制备芍药甘草汤含药血清,运用UPLC-MS进行分析,通过数据库进行化合物匹配。使用Swiss Target Prediction和Herb数据库筛选芍药甘草汤入血成分的靶点。借助GeneCards、GenCLiP3和OMIM数据库收集溃疡性结肠炎的作用靶点,并通过Venny 2.1在线工具筛选出药物-疾病共同作用靶点。通过STRING数据库和Cytoscape 3.8.2软件得到PPI网络图,通过CytoNCA进行拓扑网络分析筛选出重要靶点。将筛选得到的靶点导入DAVID数据库,以P<0.05进行筛选,进行基因本体(GO)分析和基因组百科全书(KEGG)信号通路富集分析。根据PPI网络,利用AutoDock软件对化学成分及其靶点进行分子对接验证。结果 UPLC-MS分析共匹配到芍药甘草汤入血成分42个,成分靶点727个,筛选到疾病靶点4 984个,PPI网络共有92个核心靶点。GO富集分析显示芍药甘草汤治疗溃疡性结肠炎机制涉及的生物过程、细胞成分和分子功能分别包含898、91和170个条目。KEGG信号通路分析共富集到126条通路,其中FoXO、TNF和PI3K-Akt信号通路排在前列。分子对接结果显示,芍药甘草汤入血成分与检测的靶点之间结合效能较低,具较好的亲和力。结论 本研究针对入血成分的网络药理学分析展现了芍药甘草汤治疗溃疡性结肠炎的复杂网络,并为深入研究芍药甘草汤抗溃疡性结肠炎的作用机制提供了科学依据。Objective To investigate the mechanism of the components absorbed into blood of Shaoyao Gancao Decoction in treating ulcerative colitis based on network pharmacological analysis. Methods The serum containing Shaoyao Gancao Decoction was prepared and analyzed by UPLC-MS. Then the database was used to match the compounds. Swiss Target Prediction and Herb databases were obtained to screen the targets of the components absorbed into blood of Shaoyao Gancao Decoction. GeneCards,GenCLiP3 and OMIM databases were performed to collect the targets of ulcerative colitis,and the compounds-disease common action targets were screened by Venny2.1 online tool. The PPI network was then obtained via the STRING database and Cytoscape 3.8.2 software,and core targets were selected by CytoNCA. Finally,the screened targets were introduced into the DAVID database,further screen was conducted according to P<0.05. Gene Ontology(GO)enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)signaling pathway enrichment analysis were performed. According to PPI network,AutoDock software was used for molecular docking verification of chemical components and their targets. Results A total of 42 components absorbed into blood of Shaoyao Gancao Decoction were matched to the analysis of UPLC-MS. 727 targets,4 984 disease targets,and 92 core targets in PPI were also found. GO enrichment analysis showed that 898,91 and 170 items were involved in biological processes,cell components and molecular functions,respectively. KEGG signaling pathway analysis showed that 126 pathways were enriched,among which FoXO,TNF and PI3K-Akt signaling pathways were ranked in the forefront. The results of molecular docking suggested that the components absorbed into blood of Shaoyao Gancao Decoction had low binding efficiency with those detected targets.Conclusion In this study, the network pharmacological analysis of constituents absorbed into blood revealed the complex network of Shaoyao Gancao Decoction in treating ulcerative colitis. It provided a scienti

关 键 词：芍药甘草汤 溃疡性结肠炎 入血成分 网络药理学 分子对接 

分 类 号：R285.5[医药卫生—中药学]