中国中药杂志

2021, v.46(20) 5393-5402

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基于血浆药物化学和网络药理学分析良附滴丸治疗胃肠道疾病的活性成分和潜在分子机制
Mechanism of Liangfu Dropping Pills in treatment of gastrointestinal diseases based on plasma pharmacochemistry and network pharmacology

付昌丽;刘春花;潘洁;陆苑;孙佳;李勇军;王爱民;
FU Chang-li;LIU Chun-hua;PAN Jie;LU Yuan;SUN Jia;LI Yong-jun;WANG Ai-min;State Key Laboratory of Functions and Applications of Medicinal Plants, Engineering Research Center for the Development and Application of Ethnic Medicine and Traditional Chinese Medicine (Ministry of Education), Guizhou Medical University;School of Pharmaceutical Sciences, Guizhou Medical University;Guizhou Provincial Key Laboratory of Pharmaceutics, Guizhou Medical University;

摘要(Abstract):

探究良附滴丸治疗胃肠道疾病的活性成分和潜在分子机制。采用UHPLC-Q-TOF-MS分析良附滴丸的血浆药物化学成分;基于血浆药物化学结果,在TCMSP数据库和SwissTargetPrediction数据库中检索血浆中移行成分的作用靶点,利用OMIM、CTD、GeneCards和DrugBank数据库获取胃肠道疾病的相关靶点,筛选化学成分作用于疾病的主要蛋白,利用STRING数据库对这些主要靶点进行蛋白相互作用(PPI)分析,并通过Metascape数据库进行GO和KEGG通路富集分析;利用Cytoscape软件构建成分-靶点、PPI网络图和拓扑分析,综合分析预测出关键作用靶点、生物学过程和作用通路;最后,运用AutoDock Vina 4.2.6软件对化学成分与关键靶点进行分子对接验证。共鉴定出良附滴丸中的化学成分12个,血浆中的移行成分4个,分别为高良姜素、鼠李柠檬素、高良姜素-3-O-甲醚、α-香附酮,涉及189个疾病靶点,并作用于细胞对氮化合物、对有机环状化合物和对激素刺激的反应等生物过程,主要富集在PI3K-Akt、Foxo和IL-17等信号通路上;分子对接结果显示,4个血浆移行成分与核心靶点亲和性好。良附滴丸中高良姜素、鼠李柠檬素、高良姜素-3-O-甲醚、α-香附酮可能是其治疗胃肠道疾病的活性成分,该研究初步阐释了良附滴丸治疗胃肠道疾病的药效物质基础和作用机制,为其深入开发和应用提供了一定的理论基础。
To study the active chemical components and mechanism of Liangfu Dropping Pills in treatment of gastrointestinal diseases. The UHPLC-Q-TOF-MS method was employed to analyze the components of Liangfu Dropping Pills in plasma. The protein targets of the absorbed compounds were predicted in the TCMSP database and the SwissTargetPrediction database. The targets associated with gastrointestinal diseases were collected from OMIM, CTD, GeneCards, and DrugBank. The common target genes between components and diseases were screened out for the building of protein-protein interaction(PPI) network in the STRING database. Metascape was used to carry out gene ontology(GO) and Kyoto encyclopedia of genes and genomes(KEGG) pathway enrichment analysis. Cytoscape was employed to construct the PPI network diagram and absorbed component-target network diagram. The molecular docking between the components absorbed in blood and potential key targets was performed by AutoDock vina 4.2.6 to screen and verify the main active components and targets. Twelve chemcial components were identified in Liangfu Dropping Pills, in which four components were absorbed in blood, including galangin, rhamnocitrin, galangin 3-methyl ether, and α-cyperone. These components acted on 189 common targets which were mainly involved in the cell responses to nitrogen compounds, organic cyclic compounds, and hormones, and enriched in the PI3 K-Akt signaling pathway, Foxo signaling pathway, and IL-17 signaling pathway. Molecular docking results showed that the four components had strong affinity with core targets. The material basis of Liangfu Dropping Pills treating gastrointestinal diseases may be galangin, rhamnocitrin, galangin 3-methyl ether, and α-cyperone. This study provides a theoretical basis for further development and application of Liangfu Dripping Pills.

关键词(KeyWords): 良附滴丸;UHPLC-Q-TOF-MS;血浆药物化学;网络药理学;胃肠道疾病
Liangfu Dropping Pills;UHPLC-Q-TOF-MS;plasma pharmacochemistry;network pharmacology;gastrointestinal diseases

Abstract:

Keywords:

基金项目(Foundation): 国家自然科学基金项目(81803700,82060777,82060705);; 贵州省中医药管理局项目(QZYY-2020-006);; 贵州医科大学学术新苗培养及创新探索专项项目(黔科合平台人才[2018]5779-11);; 贵州省自然科学基金项目(黔科合基础[2020]1Z068,黔科合基础[2018]1128);; 贵州省科学技术厅项目(黔科合平台人才[2016]5613/5677);; 中央引导地方科技专项项目(黔科中引地[2018]4006);; 贵阳市科技计划项目(筑科合同药04号)

作者(Author): 付昌丽;刘春花;潘洁;陆苑;孙佳;李勇军;王爱民;
FU Chang-li;LIU Chun-hua;PAN Jie;LU Yuan;SUN Jia;LI Yong-jun;WANG Ai-min;State Key Laboratory of Functions and Applications of Medicinal Plants, Engineering Research Center for the Development and Application of Ethnic Medicine and Traditional Chinese Medicine (Ministry of Education), Guizhou Medical University;School of Pharmaceutical Sciences, Guizhou Medical University;Guizhou Provincial Key Laboratory of Pharmaceutics, Guizhou Medical University;

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