基于UPLC-Q-TOF-MS结合网络药理学的黄褐毛忍冬保肝活性成分及其潜在靶点研究

目的:系统研究黄褐毛忍冬的主要化学成分,基于网络药理学探讨其保肝活性成分,为其药效物质研究提供一定的参考依据.方法:利用超高效液相色谱飞行时间质谱联用技术(UPLC-Q-TOF-MS)对黄褐毛忍冬的主要化学成分进行分析,根据化合物的一级、二级质谱信息,并与标准品或参考文献进行比对,对黄褐毛忍冬的化学信息进行快速识别,利...

Chemical composition identification of hepatoprotection and potential targets by L.fulvotomentosa Hsu et S.C.Cheng based on integrated UPLC-Q-TOF-MS and network pharmacology

Objective: To systematically identify the chemical components and explore the potential mechanisms of hepatoprotection by L. fulvotomentosa Hsu et S. C. Cheng (LFH), and provide evidences for figuring out pharmacodynamic substances. Methods: First, the main chemical components of LFH were analyzed by UPLC Q TOF MS, and quickly identified by standards or references based on the MS/MS spectrometry information of all potential compounds. The absorption efficacy of drugs was predicted by Molinspiration software. Then, Swiss Target Prediction and SEA database were used to retrieve the target of the chemical components of LFH, and the acute liver injury related targets were also screened by GeneCards databases and overlapping proteins were selected as acute liver injury targets of LFH.Furthermore, the target was obtained from KOBAS 3.0 database, and the “component target pathway” network model was established by Cytoscape 3.7.1 software. Results: Fifty-seven chemical constituents of LFH were screened out, among which 24 absorbed chemical components were selected by Molinspiration software and acted on 319 acute liver injury targets. Among, the chemical components, such as Cryptochlorogenic acid, Cynaroside, Chlorogenic acid, Neochlorogenic acid, Kaempferol, Quercetin, Oleanolic acid, Gardenoside, and Vogelosidemay act on the protein targets of CA2, AKR1B1, CA1, CA9, VEGFA, IL-2, ERAP1, FGF1, FGF2, ALOX, ADORA1 and CA4. The KEGG pathway analysis showed that LFH was directly or indirectly engaged in the signal pathways of PI3K-Akt, MAPK, TNF, Toll-like receptor, PPAR, Wnt, Notch and so on. Conclusion: UPLC Q-TOF-MS combined with network pharmacology may be used to preliminarily clarify the chemical composition and reveal potential mechanisms of LFH.