基于GC-MS技术和网络药理学方法探讨紫丁香治疗心刺痛的作用机制

Mechanism of Syringa oblata in treating angina pectoris based on GC-MS and network pharmacology

采用GC-MS技术并依据NIST数据库和相关文献数据,对紫丁香挥发油化学成分进行鉴定。通过中药系统药理学数据库和分析平台(TCMSP)和SwissTargetPrediction数据库预测紫丁香活性成分的潜在靶点;通过在线人类孟德尔遗传数据库(OMIM)、GeneCards数据库、京都基因与基因组百科全书(KEGG)等数据库筛选紫丁香挥发油成分预防或治疗心刺痛相关的靶标,利用DAVID 6.8对潜在靶点进行基因本体(GO)注释和KEGG通路富集分析,应用Cytoscape 3.6.0软件构建"活性成分-靶点-通路"网络,并通过Discovery Studio 2016软件对紫丁香的关键活性成分与作用靶点进行分子对接验证。结果显示,从紫丁香挥发油中共鉴定出46个化学成分;根据活性成分预测出198个潜在的作用靶点,检索到1 138个与心刺痛相关的疾病靶点,将成分靶点与疾病靶点相映射得到交集靶点71个,包括细胞色素P450芳香化酶19A1(CYP19A1)、前列腺素G/H合成酶2(PTGS2)等;涉及通路包括PPAR、JAK-STAT、TNF、Toll样受体和NOD样受体等信号通路。该研究表明紫丁香挥发油通过抗炎、抑制细胞凋亡等作用预防或治疗心刺痛疾病,为深入阐释紫丁香挥发性成分治疗心刺痛的作用机制提供可靠线索。

The chemical constituents in the volatile oil of Syringa oblata were identified using GC-MS and NIST database.TCMSP and SwissTargetPrediction were employed to predict the potential targets of the active components in S.oblata.Through Online Mendelian Inheritance in Man(OMIM),GeneCards,and Kyoto Encyclopedia of Genes and Genomes(KEGG),we screened out the targets related to the prevention or treatment of angina pectoris by the volatile oil of S.oblata,and then used DAVID 6.8 to annotate the gene ontology(GO) terms and KEGG pathways.The "active components-targets-pathways" network was constructed in Cytoscape 3.6.0,and the key active components and targets of S.oblata were verified by Discovery Studio 2016.Forty-six chemical constituents were identified from the volatile oil of S.oblata;198 potential targets of the active components and 1 138 targets associated with angina pectoris were predicted.A total of 71 common targets were shared by the active components and the disease,including cytochrome P450 19 A1(CYP19 A1) and prostaglandin G/H synthase 2(PTGS2).The KEGG pathways involved include PPAR,JAK-STAT,TNF,Toll-like receptor and NOD-like receptor signaling pathways.The active components in the volatile oil of S.oblata may play anti-inflammatory and anti-apoptosis roles.This study provides a reliable clue for further explanation of the effective components and the functioning mechanism of S.oblata in the treatment of angina pectoris.