摘要
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
作者
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,Chengdu 610041,China;University of Chinese Academy of Sciences,Beijing 100049,China;Kunming Institute of Botany,Chinese Academy of Sciences,Kunming 650201,China)
出处
《中国中药杂志》
CAS
CSCD
北大核心
2021年第14期3625-3632,共8页
China Journal of Chinese Materia Medica
基金
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)。
