| 摘要: |
| 目的：利用UPLC-Q-Exactive Orbitrap-MS鉴别裸花紫珠叶中的有效成分，结合网络药理学及分子对接分析裸花紫珠治疗溃疡性结肠炎(UC)的作用机制。方法：通过UPLC-Q-Exactive Orbitrap-MS获取的质谱数据结合相关文献检索，分析裸花紫珠叶化学成分；使用TCMSP、Pubchem、Batmantcm数据库结果对鉴别出的所有化合物进行检索获得相应的成分靶点；在DisGeNet、DrugBank、GeneCards等5个数据库中，通过输入关键词“ulcerative colitis”进行检索，整理相关的疾病靶点信息。将疾病靶点与成分的靶点进行交集计算，以确定共同的靶点。利用STRING数据库和Cytoscape软件构建蛋白质-蛋白质相互作用（PPI）网络，通过分析节点的Degree值来鉴定核心靶点。利用Metascape数据进行基因本体（GO）功能和京都基因与基因组百科全书（KEGG）通路富集分析，构建成分-疾病-靶点-通路网络。使用AutoDockTools软件进行分子对接，探究“ulcerative colitis”与裸花紫珠相关成分、靶点以及相关通路之间的关联，并验证核心成分与核心靶点的结合情况。结果：在分析成分过程中，获得了34个化合物，筛选得到20个有效成分化合物进行相关的网络药理学研究，其中交集靶点152个，核心成分6个，关键核心靶点10个，GO功能富集分析获得2 053个条目，KEGG通路富集分析获得206条通路；分子对接结果显示，活性成分与相关蛋白具有较好的结合能力。结论：本研究初步探索了裸花紫珠治疗UC的药效物质基础及多靶点、多通路相互联系的作用机制。 |
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| Mechanism of action of Callicarpa nudiflora in treatment of ulcerative colitis：A study based on UPLC-Q-Exactive Orbitrap-MS technique and network pharmacology |
| WANG Suyun,ZHANG Zhaolun,HU Siyuan |
| (Jiangxi University of Traditional Chinese Medicine，Nanchang 330029，Jiangxi，China;Jiangxi Prozin Pharmaceutical Co.，Ltd.，Ji’an 343100，Jiangxi，China) |
| Abstract: |
| Objective：To identify the effective constituents of Callicarpa nudiflora leaves using the UPLC-Q-Exactive Orbitrap-MS technique，and to investigate the mechanism of action of Callicarpa nudiflora in the treatment of ulcerative colitis (UC) based on network pharmacology and molecular docking.Methods：The chemical components of Callicarpa nudiflora leaves were analyzed based on literature search and the mass spectrometry data obtained by the UPLC-Q-Exactive Orbitrap-MS technique.TCMSP，Pubchem，and Batmantcm databases were used to obtain the targets of all compounds identified.Five databases，including DisGeNet，DrugBank，and GeneCards，were searched with the key word of “ulcerative colitis” to obtain the information on disease targets.The disease targets were intersected with the targets of components to identify the common targets.STRING database and Cytoscape software were used to construct a protein-protein interaction network，and the degree value of nodes was analyzed to obtain the core targets.Metascape database was used to perform the gene ontology (GO) functional enrichment analysis and the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis，and a component-disease-target-pathway network was constructed.AutoDockTools software was used to perform molecular docking，explore the association of ulcerative colitis with the components，targets，and pathways of Callicarpa nudiflora，and validate the binding between core components and core targets.Results：A total of 34 compounds were obtained during the analysis of components，and 20 effective constituents were obtained for network pharmacology.There were 152 intersecting targets，6 core components，and 10 core targets.The GO functional enrichment analysis obtained 2 053 items，and the KEGG pathway enrichment analysis obtained 206 pathways.Molecular docking showed that the active components had a good binding capacity to related proteins.Conclusion：This study preliminarily explores the pharmacodynamic material basis of Callicarpa nudiflora in the treatment of UC，as well as its mechanism of action through multiple targets and pathways. |
| Key words: ulcerative colitis Callicarpa nudiflora UPLC-Q-Exactive Orbitrap-MS technique molecular docking network pharmacology |
