Zhitian Peng, Chongsheng Peng, Ying Peng, Xiaobo Li
{"title":"中药方剂综合表征的整合策略——以葛根芩连汤为例","authors":"Zhitian Peng, Chongsheng Peng, Ying Peng, Xiaobo Li","doi":"10.1002/pca.3547","DOIUrl":null,"url":null,"abstract":"<p><strong>Objective: </strong>An integrated strategy was utilized in this study to comprehensively characterize the chemical composition of Gegen-Qinlian Decoction (GQD).</p><p><strong>Methods: </strong>The major components of GQD (total flavonoids, total saponins, total alkaloids, carbohydrates, and proteins) were determined firstly using colorimetric methods, while free amino acids and trace elements were analyzed by automatic amino acid analyzer and inductively coupled plasma-mass spectrometry (ICP-MS), respectively. After that, the small-molecule components of GQD were characterized using ultra-high performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry (UHPLC-QTOF-MS/MS). Furthermore, a quantitative method was established for 26 representative compounds determination simultaneously using ultra-high performance liquid chromatography coupled with triple-quadrupole linear ion-trap tandem mass spectrometry (UHPLC-QTRAP-MS/MS) in multiple reaction monitoring (MRM) mode.</p><p><strong>Results: </strong>The accurate content and proportion of the major constituents in GQD were determined for the first time. A total of 230 compounds were characterized from GQD, of which four undescribed alkaloids were identified initially by their tandem mass data analyses based on mass spectral fragmentation pathways of isoquinoline alkaloids. A quantitative method was established to determine 26 representative compounds, and validated through linearity, precision, repeatability, stability, and recovery. The total content of the 26 compounds accounted for 27.81%, of which baicalin being the most abundant was up to 107.26 ± 1 mg/g.</p><p><strong>Conclusions: </strong>The present study achieved a comprehensive characterization of constituents in GQD, laying the foundation for elucidating the active components, mechanism, and the quality control of GQD, offering a valuable analytical framework for research on other traditional Chinese medicine (TCM) formulas.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0000,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"An Integrated Strategy for Comprehensive Characterization of Traditional Chinese Medicine (TCM) Formulas: A Case Study of Gegen-Qinlian Decoction.\",\"authors\":\"Zhitian Peng, Chongsheng Peng, Ying Peng, Xiaobo Li\",\"doi\":\"10.1002/pca.3547\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><strong>Objective: </strong>An integrated strategy was utilized in this study to comprehensively characterize the chemical composition of Gegen-Qinlian Decoction (GQD).</p><p><strong>Methods: </strong>The major components of GQD (total flavonoids, total saponins, total alkaloids, carbohydrates, and proteins) were determined firstly using colorimetric methods, while free amino acids and trace elements were analyzed by automatic amino acid analyzer and inductively coupled plasma-mass spectrometry (ICP-MS), respectively. After that, the small-molecule components of GQD were characterized using ultra-high performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry (UHPLC-QTOF-MS/MS). Furthermore, a quantitative method was established for 26 representative compounds determination simultaneously using ultra-high performance liquid chromatography coupled with triple-quadrupole linear ion-trap tandem mass spectrometry (UHPLC-QTRAP-MS/MS) in multiple reaction monitoring (MRM) mode.</p><p><strong>Results: </strong>The accurate content and proportion of the major constituents in GQD were determined for the first time. A total of 230 compounds were characterized from GQD, of which four undescribed alkaloids were identified initially by their tandem mass data analyses based on mass spectral fragmentation pathways of isoquinoline alkaloids. A quantitative method was established to determine 26 representative compounds, and validated through linearity, precision, repeatability, stability, and recovery. The total content of the 26 compounds accounted for 27.81%, of which baicalin being the most abundant was up to 107.26 ± 1 mg/g.</p><p><strong>Conclusions: </strong>The present study achieved a comprehensive characterization of constituents in GQD, laying the foundation for elucidating the active components, mechanism, and the quality control of GQD, offering a valuable analytical framework for research on other traditional Chinese medicine (TCM) formulas.</p>\",\"PeriodicalId\":20095,\"journal\":{\"name\":\"Phytochemical Analysis\",\"volume\":\" \",\"pages\":\"\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2025-06-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Phytochemical Analysis\",\"FirstCategoryId\":\"99\",\"ListUrlMain\":\"https://doi.org/10.1002/pca.3547\",\"RegionNum\":3,\"RegionCategory\":\"生物学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"BIOCHEMICAL RESEARCH METHODS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Phytochemical Analysis","FirstCategoryId":"99","ListUrlMain":"https://doi.org/10.1002/pca.3547","RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"BIOCHEMICAL RESEARCH METHODS","Score":null,"Total":0}
An Integrated Strategy for Comprehensive Characterization of Traditional Chinese Medicine (TCM) Formulas: A Case Study of Gegen-Qinlian Decoction.
Objective: An integrated strategy was utilized in this study to comprehensively characterize the chemical composition of Gegen-Qinlian Decoction (GQD).
Methods: The major components of GQD (total flavonoids, total saponins, total alkaloids, carbohydrates, and proteins) were determined firstly using colorimetric methods, while free amino acids and trace elements were analyzed by automatic amino acid analyzer and inductively coupled plasma-mass spectrometry (ICP-MS), respectively. After that, the small-molecule components of GQD were characterized using ultra-high performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry (UHPLC-QTOF-MS/MS). Furthermore, a quantitative method was established for 26 representative compounds determination simultaneously using ultra-high performance liquid chromatography coupled with triple-quadrupole linear ion-trap tandem mass spectrometry (UHPLC-QTRAP-MS/MS) in multiple reaction monitoring (MRM) mode.
Results: The accurate content and proportion of the major constituents in GQD were determined for the first time. A total of 230 compounds were characterized from GQD, of which four undescribed alkaloids were identified initially by their tandem mass data analyses based on mass spectral fragmentation pathways of isoquinoline alkaloids. A quantitative method was established to determine 26 representative compounds, and validated through linearity, precision, repeatability, stability, and recovery. The total content of the 26 compounds accounted for 27.81%, of which baicalin being the most abundant was up to 107.26 ± 1 mg/g.
Conclusions: The present study achieved a comprehensive characterization of constituents in GQD, laying the foundation for elucidating the active components, mechanism, and the quality control of GQD, offering a valuable analytical framework for research on other traditional Chinese medicine (TCM) formulas.
期刊介绍：
Phytochemical Analysis is devoted to the publication of original articles concerning the development, improvement, validation and/or extension of application of analytical methodology in the plant sciences. The spectrum of coverage is broad, encompassing methods and techniques relevant to the detection (including bio-screening), extraction, separation, purification, identification and quantification of compounds in plant biochemistry, plant cellular and molecular biology, plant biotechnology, the food sciences, agriculture and horticulture. The Journal publishes papers describing significant novelty in the analysis of whole plants (including algae), plant cells, tissues and organs, plant-derived extracts and plant products (including those which have been partially or completely refined for use in the food, agrochemical, pharmaceutical and related industries). All forms of physical, chemical, biochemical, spectroscopic, radiometric, electrometric, chromatographic, metabolomic and chemometric investigations of plant products (monomeric species as well as polymeric molecules such as nucleic acids, proteins, lipids and carbohydrates) are included within the remit of the Journal. Papers dealing with novel methods relating to areas such as data handling/ data mining in plant sciences will also be welcomed.
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