{"title":"三黄舒爱汤治疗溃疡性结肠炎有效成分的UHPLC-MS研究","authors":"Amei Liu, Muxiao Zhong, Zhenglan Han, Yuxiang Yan, Dengke Zhang, Xiaoying Wang, Mingjun Wang, Yidan Zou, Jingping Zhang","doi":"10.1002/rcm.9976","DOIUrl":null,"url":null,"abstract":"<div>\n \n \n <section>\n \n <h3> Objective</h3>\n \n <p>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.</p>\n </section>\n \n <section>\n \n <h3> Methods</h3>\n \n <p>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.</p>\n </section>\n \n <section>\n \n <h3> Results</h3>\n \n <p>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.</p>\n </section>\n \n <section>\n \n <h3> Conclusions</h3>\n \n <p>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.</p>\n </section>\n </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 6","pages":""},"PeriodicalIF":1.8000,"publicationDate":"2024-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Characterization of Active Compounds in Sanhuang Shu'ai Decoction for the Management of Ulcerative Colitis: A UHPLC-MS Study\",\"authors\":\"Amei Liu, Muxiao Zhong, Zhenglan Han, Yuxiang Yan, Dengke Zhang, Xiaoying Wang, Mingjun Wang, Yidan Zou, Jingping Zhang\",\"doi\":\"10.1002/rcm.9976\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div>\\n \\n \\n <section>\\n \\n <h3> Objective</h3>\\n \\n <p>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.</p>\\n </section>\\n \\n <section>\\n \\n <h3> Methods</h3>\\n \\n <p>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.</p>\\n </section>\\n \\n <section>\\n \\n <h3> Results</h3>\\n \\n <p>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.</p>\\n </section>\\n \\n <section>\\n \\n <h3> Conclusions</h3>\\n \\n <p>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.</p>\\n </section>\\n </div>\",\"PeriodicalId\":225,\"journal\":{\"name\":\"Rapid Communications in Mass Spectrometry\",\"volume\":\"39 6\",\"pages\":\"\"},\"PeriodicalIF\":1.8000,\"publicationDate\":\"2024-12-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Rapid Communications in Mass Spectrometry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/rcm.9976\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"BIOCHEMICAL RESEARCH METHODS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Rapid Communications in Mass Spectrometry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/rcm.9976","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"BIOCHEMICAL RESEARCH METHODS","Score":null,"Total":0}
Characterization of Active Compounds in Sanhuang Shu'ai Decoction for the Management of Ulcerative Colitis: A UHPLC-MS Study
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.
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.
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