经典色谱法联用网络药理学探讨孟河医派胆汁制陈皮化痰止咳质量标志物及作用机制

Classical chromatography plus network pharmacology for exploring the quality markers and acting mechanism of reducing phleg of tangerine peel made from bile of Menghe Medical School

目的:系统分析孟河医派特色饮片胆汁制陈皮的化学成分,探讨其化痰止咳的质量标志物和作用机制。方法:通过UPLC-Q-TOF-MS和HS-GC-MS技术对胆汁制陈皮进行定性分析并构建成分库,采用网络药理学技术筛选质量标志物,分析潜在作用机制,通过分子对接技术对结果进行验证。结果:通过UPLC-Q-TOF-MS鉴定得到67个化学成分,HS-GC-MS分析得到39个化学成分,共鉴定出106个化学成分。通过“药物-成分-靶点”网络筛选得到5个潜在质量标志物(Q-marker):黄柏酮、异橙黄酮、Naringenin、(+/–)-Naringenin及甜橙黄酮。通过分子对接筛选3个核心靶点:NOS3、EGFR、PTGS2。通过GO富集分析得到BP 502条,CC 85条,MF 146条,共计733条信号通路,KEGG富集分析得到162条信号通路。结论:该研究初步建立了胆汁制陈皮的化学成分库,明确了潜在Q-maker的裂解规律,探讨了其化痰止咳的作用机制,为胆汁制陈皮药效物质研究奠定了基础,为特色饮片的推广应用提供了科学依据。

OBJECTIVE To explore the chemical constituents of tangerine peel made from bile of Menghe Medical School and examine its quality markers and acting mechanism in reducing phleg.METHODS Qualitative inorganic analysis and construction of a compositional library of tangerine peel made from bile were performed by UPLC-Q-TOF-MS and HS-GC-MS techniques.Network pharmacology technology was utilized for screening quality markers and elucidating the potential mechanism.The results were validated by molecular docking technique.RESULTS A total of 106 chemical components were identified,including 67 chemical components by UPLC-Q-TOF-MS and 39 chemical components by HS-GC-MS.Five potential quality markers were obtained from the drug-component-target network:obacunone,isoflavone,Naringenin,(+/–)-Naringenin and orange flavonoids.Three core targets of NOS3,EGFR and PTGS2 were screened by molecular docking.Through GO enrichment analysis,BP 502,CC 85 and MF 146 were obtained with a total of 733 signaling pathways.And 162 signaling pathways were enriched by KEGG enrichment analysis.CONCLUSION This study has preliminarily established the chemical composition library of tangerine peel made from bile,clarified the cleavage pattern of potential quality markers and elucidated the acting mechanism of resolving phlegm and relieving cough.Laying the foundation for further studies of tangerine peel made from bile pharmacodynamic substances,this study provides scientific rationales for wider applications of characteristic decoction pieces.