Characterization of Active Compounds in Sanhuang Shu'ai Decoction for the Management of Ulcerative Colitis: A UHPLC-MS Study

IF 1.8 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry Pub Date : 2024-12-30 DOI:10.1002/rcm.9976

Amei Liu, Muxiao Zhong, Zhenglan Han, Yuxiang Yan, Dengke Zhang, Xiaoying Wang, Mingjun Wang, Yidan Zou, Jingping Zhang

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引用次数: 0

Abstract

Objective

The effectiveness of Sanhuang Shu'ai decoction (SSD), a traditional Chinese medicine used to treat diarrhea and colitis, especially ulcerative colitis (UC), is not well understood regarding how its chemical components work.

Methods

This research used ultra-high-performance liquid chromatography (UHPLC)–tandem mass spectrometry (MS), network pharmacology, and molecular docking to understand the active substances and potential mechanisms of SSD in treating UC.

Results

UHPLC and MS analyses identified 710 active components in SSD extracts (ZYTQY) and 387 in SSD-containing serum (HYXQ), with 35 active compounds found in both ZYTQY and HYXQ and 67 active compounds from SSDD (SSD compound obtained directly from the database), along with 6 metabolites that may be key components in its function. Subsequently, we used PubChem, DrugBank, and TTD to identify 108 potential targets from SSDD, and 27 hub genes were found by constructing the PPI network. GO and KEGG pathway analyses confirmed that SSDD may be effective in treating UC through the PI3K/AKT and HIF-1 signaling pathways. The pathway analysis of 4 metabolites in SSD highlights the continued importance of the PI3K/AKT pathway. Molecular docking and simulations indicate that baicalein, oroxylin A, quercetin, and wogonin may aid in treating UC by regulating the MAPK3 and NFKB1 genes. Baicalein interacts with several specific targets, including EGFR, MAPK1, MAPK3, NFKB1, PTGS2, and TP53.

Conclusions

SSD treats UC through various compounds and pathways targeting multiple areas, whereas baicalein specifically promotes intestinal repair in UC by modulating EGFR-PI3K/AKT/NFκB, EGFR/PI3K/AKT-/TP53, and EGFR/PI3K/A KT/MAPK signaling pathways.

查看原文本刊更多论文

三黄舒爱汤治疗溃疡性结肠炎有效成分的UHPLC-MS研究

目的：三黄舒爱汤是一种治疗腹泻和结肠炎，特别是溃疡性结肠炎的中药，其化学成分的作用机制尚不清楚。方法：采用超高效液相色谱(UHPLC)-串联质谱（MS）、网络药理学、分子对接等方法，了解SSD治疗UC的活性物质及潜在机制。结果：UHPLC和MS分析鉴定出SSD提取物（ZYTQY）中710种有效成分，含SSD血清（HYXQ）中387种有效成分，其中ZYTQY和HYXQ中均发现35种有效成分，SSDD （SSD化合物直接从数据库中获得）中发现67种有效成分，以及6种可能是其功能关键成分的代谢物。随后，我们利用PubChem、DrugBank和TTD从SSDD中鉴定出108个潜在靶点，并通过构建PPI网络发现27个枢纽基因。GO和KEGG通路分析证实，SSDD可能通过PI3K/AKT和HIF-1信号通路有效治疗UC。SSD中4种代谢物的通路分析强调了PI3K/AKT通路的持续重要性。分子对接和模拟表明黄芩素、oroxylin A、槲皮素和wogonin可能通过调节MAPK3和NFKB1基因帮助治疗UC。黄芩素与几种特定靶点相互作用，包括EGFR、MAPK1、MAPK3、NFKB1、PTGS2和TP53。结论：SSD通过针对多个区域的多种化合物和途径治疗UC，而黄芩素通过调节EGFR-PI3K/AKT/NFκB、EGFR/PI3K/AKT-/TP53和EGFR/PI3K/AKT /MAPK信号通路特异性促进UC肠道修复。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Rapid Communications in Mass Spectrometry 化学-分析化学

CiteScore

4.10

自引率

5.00%

发文量

219

审稿时长

2.6 months

期刊介绍： Rapid Communications in Mass Spectrometry is a journal whose aim is the rapid publication of original research results and ideas on all aspects of the science of gas-phase ions; it covers all the associated scientific disciplines. There is no formal limit on paper length ("rapid" is not synonymous with "brief"), but papers should be of a length that is commensurate with the importance and complexity of the results being reported. Contributions may be theoretical or practical in nature; they may deal with methods, techniques and applications, or with the interpretation of results; they may cover any area in science that depends directly on measurements made upon gaseous ions or that is associated with such measurements.