综合药理策略揭示逍遥丸抗抑郁有效成分及相关分子机制

IF 2.8 3区医学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of Chromatography B Pub Date : 2025-02-07 DOI:10.1016/j.jchromb.2025.124502

Siqian Zhou , Yajing Wang , Mingxia Xie , Jing Li , Pan Meng , Juan Wu , Lin Jiang , Hongping Long

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引用次数: 0

摘要

目的研究逍遥丸抗抑郁有效成分，预测其主要药效学、物质基础及作用机制。方法采用suplc - q - tof -MS/MS对XYP的有效成分进行鉴定。此外，在成分分析的基础上，通过网络药理学和分子对接等手段，探讨XYP治疗抑郁症的潜在靶点和可能的信号通路。结果共鉴定出102种化学成分、10种原型成分和16种脑吸收代谢物。网络药理学分析显示，这些化合物与抑郁症共有420个共同靶点，其中TP53、EGFR、PTGS2、ESR1、PPARG等68个靶点被认为是核心靶点，主要富集于PI3K-Akt和MAPK信号通路。氧化石墨烯分析揭示了相关的细胞凋亡和炎症反应。分子对接发现，芍药苷、甘草素和白术内酯III对TP53、ESR1和PPARG的结合能最高。结论XYP可能通过白术内酯III、芍药苷、柴胡皂苷D、甘草素、刺芒柄花素等途径影响PIK3/AKT信号通路发挥抗抑郁作用。为中药方剂质量标准及临床合理应用的研究奠定了基础。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Uncovering the antidepressant active ingredients and related molecular mechanisms of Xiaoyao Pill using integrated pharmacological strategy

查看原文本刊更多论文

Uncovering the antidepressant active ingredients and related molecular mechanisms of Xiaoyao Pill using integrated pharmacological strategy

Purpose

To investigate antidepressant active ingredients of XYP (Xiaoyao Pill), while predicting its primary pharmacodynamic material basis and underlying mechanisms of action.

Methods

UPLC-Q-TOF-MS/MS was used to identify the active ingredients of XYP. In addition, based on the analysis of components, network pharmacology and molecular docking were used to investigate potential therapeutic targets and possible signaling pathways of XYP in the treatment of depression.

Results

A total of 102 chemical components, 10 prototype components and 16 metabolites absorbed in the brain were identified in XYP. Network pharmacology analysis showed that these compounds shared 420 common targets with depression, TP53, EGFR, PTGS2, ESR1, PPARG and other 68 targets were considered as core targets, mainly enriched in PI3K-Akt and MAPK signaling pathways. GO analysis unveiled associated apoptosis and inflammatory response. Molecular docking revealed that paeoniflorin, liquiritin, and atractylenolide III were found to have the highest binding energy to TP53, ESR1 and PPARG.

Conclusion

These findings suggested that XYP may exert antidepressant effects through atractylenolide III, paeoniflorin, saikosaponin D, liquiritin, formononetin, affecting the PIK3/AKT signaling pathway. This lays the foundation for the research on the quality standards and clinical rational application of traditional Chinese medicine formulas.

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来源期刊

Journal of Chromatography B 医学-分析化学

CiteScore

5.60

自引率

3.30%

发文量

306

审稿时长

44 days

期刊介绍： The Journal of Chromatography B publishes papers on developments in separation science relevant to biology and biomedical research including both fundamental advances and applications. Analytical techniques which may be considered include the various facets of chromatography, electrophoresis and related methods, affinity and immunoaffinity-based methodologies, hyphenated and other multi-dimensional techniques, and microanalytical approaches. The journal also considers articles reporting developments in sample preparation, detection techniques including mass spectrometry, and data handling and analysis. Developments related to preparative separations for the isolation and purification of components of biological systems may be published, including chromatographic and electrophoretic methods, affinity separations, field flow fractionation and other preparative approaches. Applications to the analysis of biological systems and samples will be considered when the analytical science contains a significant element of novelty, e.g. a new approach to the separation of a compound, novel combination of analytical techniques, or significantly improved analytical performance.