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基于超高效液相色谱-四极杆飞行时间串联质谱联用技术结合网络药理学的滁菊药效物质基础及抗炎机制研究

[Pharmacodynamic material basis and anti-inflammatory mechanism of Chrysanthemum morifolium cv. Fubaiju based on UPLC-Q-TOF-MS/MS combined with network pharmacology].

作者信息

Wang Shi-Qin, Liu Dan, Ye Xiao-Chuan, Zhu Qian-Qian, Zhang Dan-Dan, Wang Bo, Nie Jing

机构信息

Hubei Key Laboratory of Resource Science and Chemistry in Chinese Medicine, Pharmacy Faculty, Hubei University of Chinese Medicine Wuhan 430065, China.

NMPA Key Laboratory of Quality Control of Chinese Medicine, Hubei Engineering Research Center for Drug Quality Control,Hubei Institute for Drug Control Wuhan 430075, China.

出版信息

Zhongguo Zhong Yao Za Zhi. 2022 Aug;47(15):4190-4201. doi: 10.19540/j.cnki.cjcmm.20220401.201.

DOI:10.19540/j.cnki.cjcmm.20220401.201
PMID:36046910
Abstract

The chemical components in rats after oral administration of the water extract of Chrysanthemum morifolium cv. Fubaiju(CMF) were analyzed by UPLC-Q-TOF-MS/MS technique. Forty-four compounds were identified from the water extract of CMF and 11 components were identified from the rat serum. A total of 264 potential anti-inflammatory targets were identified by network pharmacology based on serum components. The "component-target" network and protein-protein interaction(PPI) network were constructed, and GO function enrichment and KEGG pathway enrichment analyses were performed. The molecular docking was carried out to validate the results of network pharmacology. The results showed that CMF might act on AKT1, TNF, TP53, IL6, INS, and other core targets through apigenin, luteolin, acacetin, diosmetin, 3,4-O-dicaffeoylquinic acid, and other active components, and exert anti-inflammatory effects by regulating PI3 K-AKT signaling pathway, FoxO signaling pathway, cAMP signaling pathway, Ras signaling pathway, and other pathways. The pharmacodynamic materials basis of CMF was identified by UPLC-Q-TOF-MS/MS technology, and the core anti-inflammatory targets and the underlying mechanism of action were analyzed by network pharmacology and molecular docking, which provided a reference for comprehensively clarifying the pharmacodynamic materials basis and quality control of CMF.

摘要

采用超高效液相色谱-四极杆-飞行时间串联质谱(UPLC-Q-TOF-MS/MS)技术分析了大鼠口服滁菊水提取物(CMF)后的化学成分。从CMF水提取物中鉴定出44种化合物,从大鼠血清中鉴定出11种成分。基于血清成分,通过网络药理学共鉴定出264个潜在的抗炎靶点。构建了“成分-靶点”网络和蛋白质-蛋白质相互作用(PPI)网络,并进行了基因本体(GO)功能富集分析和京都基因与基因组百科全书(KEGG)通路富集分析。进行分子对接以验证网络药理学的结果。结果表明,CMF可能通过芹菜素、木犀草素、刺槐素、香叶木素、3,4-O-二咖啡酰奎宁酸等活性成分作用于AKT1、TNF、TP53、IL6、INS等核心靶点,并通过调节PI3K-AKT信号通路、FoxO信号通路、cAMP信号通路、Ras信号通路等发挥抗炎作用。通过UPLC-Q-TOF-MS/MS技术确定了CMF的药效物质基础,并通过网络药理学和分子对接分析了其核心抗炎靶点及潜在作用机制,为全面阐明CMF的药效物质基础和质量控制提供了参考。

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