中国中药杂志

2021, (14) 3625-3632

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基于代谢组学与网络药理学分析牛筋果叶中潜在药用活性成分及机制研究
An integrative metabolomics and network pharmacology method for exploring bioactive components and preliminary pharmacodynamics in medicinal parts of Harrisonia perforata

王鑫梦;唐小涵;李盈瑶;普雪雪;周燕;
WANG Xin-meng;TANG Xiao-han;LI Ying-yao;PU Xue-xue;ZHOU Yan;Chengdu Institute of Biology,Chinese Academy of Sciences;University of Chinese Academy of Sciences;Kunming Institute of Botany,Chinese Academy of Sciences;

摘要(Abstract):

该文首先利用高分辨液质联用方法检测牛筋果不同部位的代谢产物,结合主成分分析(PCA)、有监督的正交偏最小二乘判别分析(OPLS-DA)等对代谢组学数据进行多维统计分析,初步鉴定出叶与其他非传统用药部位的9个差异性化合物。随后运用网络药理学手段通过Swiss ADME初步筛选出7个具有潜在药用活性的化合物,并使用PharmMapper预测化合物靶点、Metascape数据库进行KEGG通路富集分析、Cytoscape 3.7. 2构建“潜在活性成分-靶点-通路”网络图,进而分析了7个潜在活性化合物的多种药理作用机制。该研究通过整合代谢组学和网络药理学初步阐述了牛筋果叶的药用活性成分的物质基础和作用机制,为其开发和应用奠定理论基础。
In this paper,metabolomics and network pharmacology were used to investigate the bioactive components of Harrisonia perforata and their possible mechanisms of action. Metabolites in the flowers,fruits,branches,leaves and stalks of H. perforata were analyzed by ultra-high performance liquid chromatography-quadrupole-time-of-flight mass spectrometry. Meanwhile,multiple statistical analysis methods including principal component analysis( PCA) and orthogonal partial least squares discriminant analysis( OPLS-DA)were applied to screen and identify differential compounds. With metabolomics method,9 differential compounds were preliminarily identified from leaves and other non-traditional medicinal parts. Subsequently,these compounds were explored by using network pharmacology. With gastrointestinal absorption and drug-likeness as limiting conditions,they were imported into the Swiss ADME,from which 7 compounds with potential medicinal activity were obtained. Then,their targets were predicted by PharmMapper,with Human Protein Targets Only and Normalized Fit Score>0. 9 set as limiting conditions,and 60 standardized potential targets were identified with Uniprot. KEGG( Kyoto encyclopedia of genes and genomes) pathway data was obtained using metascape and the " potential active ingredients-target-pathway" network was constructed with Cytoscape 3. 7. 2. The enrichment analysis of KEGG demonstrated that the 60 targets were enriched in 78 signaling pathways( min overlap: 3,P value cutoff: 0. 01,min enrichment: 1. 5),many of which are related to anti-bacteria,anti-inflammation and anti-virus,such as IL-17 signaling pathway,RIG-I-like receptor signaling pathway and NOD-like receptor signaling pathway. Finally,depending on the clinical activity of H. perforata,the relevant signaling pathways were analyzed through experimental data and literature. Dehydroconiferyl alcohol was reported to have the anti-inflammatory effect and perforamone D to possess the antimycobacterial activity. The KEGG pathway enrichment analysis showed that dehydroconiferyl alcohol could act on the Alzheimer's disease( AD) signaling pathway by targeting CDK5 R1 and BACE1. ACh E inhibitor is the most promising drug to treat AD,while dehydroconiferyl alcohol has been proved to inhibit ACh E according to literature. The experimental results revealed that the extract of leaves of H. perforata can effectively inhibit the growth of Staphylococcus aureus. These are consistent with the enrichment analysis results of KEGG. This study explored the bioactive components and pharmacodynamics of the leaves of the H. perforata,laying a theoretical foundation for its in-depth development and rational application.

关键词(KeyWords): 牛筋果;药用活性成分;超高效液相色谱-四极杆飞行时间质谱(UHPLC-Q-TOF-MS);代谢组学;网络药理学
Harrisonia perforata;medicinal active ingredients;ultra-high performance liquid chromatography-quadrupole-time-offlight mass spectrometry(UHPLC-Q-TOF-MS);metabolomics;network pharmacology

Abstract:

Keywords:

基金项目(Foundation): 中国科学院战略生物资源服务网络计划“活性天然化合物发现、评价与转化”(KFJ-BRP-008)

作者(Author): 王鑫梦;唐小涵;李盈瑶;普雪雪;周燕;
WANG Xin-meng;TANG Xiao-han;LI Ying-yao;PU Xue-xue;ZHOU Yan;Chengdu Institute of Biology,Chinese Academy of Sciences;University of Chinese Academy of Sciences;Kunming Institute of Botany,Chinese Academy of Sciences;

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