Yatong Zhu, Xinlei Yang, Furong Wang, Mengting Zhao, Junli Hong, Jun Zhang, Lin Wang
{"title":"利用UHPLC-Q-Orbitrap-MS/MS结合代谢组学和网络药理学研究三黄泻心汤治疗高胆固醇血症的活性成分及作用机制","authors":"Yatong Zhu, Xinlei Yang, Furong Wang, Mengting Zhao, Junli Hong, Jun Zhang, Lin Wang","doi":"10.1002/rcm.10035","DOIUrl":null,"url":null,"abstract":"<div>\n \n \n <section>\n \n <h3> Rational</h3>\n \n <p>Sanhuang Xiexin Decoction (SHD), a traditional Chinese medicine, has been used widely in East Asian Countries for hundreds of years and recent studies have implied its lipid-lowering and cardiovascular protective effects. However, the active components and potential mechanism of SHD in treating hypercholesterolemia (HC) remain unclear.</p>\n </section>\n \n <section>\n \n <h3> Methods</h3>\n \n <p>UHPLC-Q-Orbitrap-MS/MS was used to annotate the components in SHD, and then, the efficacy of SHD in alleviating HC was demonstrated <i>in vitro</i> and <i>in vivo</i>. Subsequently, metabolomics by UHPLC-Q-Orbitrap-MS/MS was employed to identify discriminative metabolites and metabolic pathways involved in SHD against HC. Network pharmacology was applied to explore the potential bioactive components. Then, the integrated approach was proposed to elucidate the possible targets and mechanisms. Finally, molecular docking was operated to validate the potential targets and bioactive components.</p>\n </section>\n \n <section>\n \n <h3> Results</h3>\n \n <p>A total of 180 chemical components were identified in SHD, and 18 prototype components were confirmed <i>in vivo</i>. Metabolomics study revealed 12 metabolites, and five metabolic pathways were associated with the efficacy of SHD. Network pharmacology analysis further identified 18 active compounds and 107 targets. Finally, the integrated approach suggested that SHD exerts its protective effects against HC by modulating purine and glycerophospholipid metabolism through the regulation of key targets, including phosphodiesterase 5 (PDE5), acetylcholinesterase (ACHE), phospholipase A2 group VII (PLA2G7), and xanthine dehydrogenase (XDH).</p>\n </section>\n \n <section>\n \n <h3> Conclusion</h3>\n \n <p>SHD exerts its therapeutic effects on HC through multiple targets and multiple mechanisms. This study lays the groundwork for the clinical application of SHD in the treatment of HC and paves the way for further exploration of its underlying mechanisms.</p>\n </section>\n </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 15","pages":""},"PeriodicalIF":1.8000,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Exploring the Bioactive Constituents and Therapeutic Mechanisms of Sanhuang Xiexin Decoction in Hypercholesterolemia Treatment Using UHPLC-Q-Orbitrap-MS/MS Integrated With Metabolomics and Network Pharmacology\",\"authors\":\"Yatong Zhu, Xinlei Yang, Furong Wang, Mengting Zhao, Junli Hong, Jun Zhang, Lin Wang\",\"doi\":\"10.1002/rcm.10035\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div>\\n \\n \\n <section>\\n \\n <h3> Rational</h3>\\n \\n <p>Sanhuang Xiexin Decoction (SHD), a traditional Chinese medicine, has been used widely in East Asian Countries for hundreds of years and recent studies have implied its lipid-lowering and cardiovascular protective effects. However, the active components and potential mechanism of SHD in treating hypercholesterolemia (HC) remain unclear.</p>\\n </section>\\n \\n <section>\\n \\n <h3> Methods</h3>\\n \\n <p>UHPLC-Q-Orbitrap-MS/MS was used to annotate the components in SHD, and then, the efficacy of SHD in alleviating HC was demonstrated <i>in vitro</i> and <i>in vivo</i>. Subsequently, metabolomics by UHPLC-Q-Orbitrap-MS/MS was employed to identify discriminative metabolites and metabolic pathways involved in SHD against HC. Network pharmacology was applied to explore the potential bioactive components. Then, the integrated approach was proposed to elucidate the possible targets and mechanisms. Finally, molecular docking was operated to validate the potential targets and bioactive components.</p>\\n </section>\\n \\n <section>\\n \\n <h3> Results</h3>\\n \\n <p>A total of 180 chemical components were identified in SHD, and 18 prototype components were confirmed <i>in vivo</i>. Metabolomics study revealed 12 metabolites, and five metabolic pathways were associated with the efficacy of SHD. Network pharmacology analysis further identified 18 active compounds and 107 targets. Finally, the integrated approach suggested that SHD exerts its protective effects against HC by modulating purine and glycerophospholipid metabolism through the regulation of key targets, including phosphodiesterase 5 (PDE5), acetylcholinesterase (ACHE), phospholipase A2 group VII (PLA2G7), and xanthine dehydrogenase (XDH).</p>\\n </section>\\n \\n <section>\\n \\n <h3> Conclusion</h3>\\n \\n <p>SHD exerts its therapeutic effects on HC through multiple targets and multiple mechanisms. This study lays the groundwork for the clinical application of SHD in the treatment of HC and paves the way for further exploration of its underlying mechanisms.</p>\\n </section>\\n </div>\",\"PeriodicalId\":225,\"journal\":{\"name\":\"Rapid Communications in Mass Spectrometry\",\"volume\":\"39 15\",\"pages\":\"\"},\"PeriodicalIF\":1.8000,\"publicationDate\":\"2025-05-04\",\"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.10035\",\"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.10035","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"BIOCHEMICAL RESEARCH METHODS","Score":null,"Total":0}
Exploring the Bioactive Constituents and Therapeutic Mechanisms of Sanhuang Xiexin Decoction in Hypercholesterolemia Treatment Using UHPLC-Q-Orbitrap-MS/MS Integrated With Metabolomics and Network Pharmacology
Rational
Sanhuang Xiexin Decoction (SHD), a traditional Chinese medicine, has been used widely in East Asian Countries for hundreds of years and recent studies have implied its lipid-lowering and cardiovascular protective effects. However, the active components and potential mechanism of SHD in treating hypercholesterolemia (HC) remain unclear.
Methods
UHPLC-Q-Orbitrap-MS/MS was used to annotate the components in SHD, and then, the efficacy of SHD in alleviating HC was demonstrated in vitro and in vivo. Subsequently, metabolomics by UHPLC-Q-Orbitrap-MS/MS was employed to identify discriminative metabolites and metabolic pathways involved in SHD against HC. Network pharmacology was applied to explore the potential bioactive components. Then, the integrated approach was proposed to elucidate the possible targets and mechanisms. Finally, molecular docking was operated to validate the potential targets and bioactive components.
Results
A total of 180 chemical components were identified in SHD, and 18 prototype components were confirmed in vivo. Metabolomics study revealed 12 metabolites, and five metabolic pathways were associated with the efficacy of SHD. Network pharmacology analysis further identified 18 active compounds and 107 targets. Finally, the integrated approach suggested that SHD exerts its protective effects against HC by modulating purine and glycerophospholipid metabolism through the regulation of key targets, including phosphodiesterase 5 (PDE5), acetylcholinesterase (ACHE), phospholipase A2 group VII (PLA2G7), and xanthine dehydrogenase (XDH).
Conclusion
SHD exerts its therapeutic effects on HC through multiple targets and multiple mechanisms. This study lays the groundwork for the clinical application of SHD in the treatment of HC and paves the way for further exploration of its underlying mechanisms.
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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