{"title":"基于超高效液相色谱-四极杆飞行时间质谱的非靶向代谢组学结合生物活性表征梅果肉的质量标志物","authors":"Qiao Liu, Danni Chen, Huixin Liu, Miaomiao Wang, Yaqian Zhou, Hui Dai, Jian Liu, Wu Yin, Fangzhou Yin","doi":"10.1002/pca.3502","DOIUrl":null,"url":null,"abstract":"<p><strong>Introduction: </strong>As a widely used Chinese herbal medicine, Mume Fructus pulp (MFP) has rich nutritional value and biological activity, but its quality control research is relatively scarce.</p><p><strong>Objectives: </strong>The objective of the study was to evaluate the quality difference between MFPs from different origins and its adulterant apricot pulp (APP), and to identify potential quality markers.</p><p><strong>Methods: </strong>The chemical compositions were identified by untargeted metabolomics analysis based on ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry combined with feature-based molecular networking. The effect of the test samples on the gene expression of the pro-inflammatory cytokines was investigated by RT-qPCR and ELISA analyses to determine their anti-inflammatory potential. Antioxidant activity was assessed by a free radical scavenging assay. Subsequently, the relationship between biological activity and chemical composition was analyzed by chemometrics, and the quality index of MFP was preliminarily determined. Based on network pharmacology and molecular docking, quality markers of MFP and their possible molecular mechanisms were further determined.</p><p><strong>Results: </strong>There were significant differences in the contents of flavonoids and organic acids, as well as the anti-inflammatory and antioxidant activities of MFPs from different habitats. Its adulterant APP was not only different from MFP in composition, but also had significantly weaker biological activity. Sixteen compounds were positively correlated with the antioxidant or anti-inflammatory effects of MFP. Combined with network pharmacology and molecular docking, citric acid, maleic acid, rutin, quercetin, isoquercetin, spiraeoside, and hesperidin were identified as potential quality markers of MFP.</p><p><strong>Conclusion: </strong>This study showed the potential of untargeted metabolomic analysis combined with bioactivity assays in the identification of herbal quality markers.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0000,"publicationDate":"2025-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Characterization of Quality Marker for Mume Fructus Pulp by Ultra-Performance Liquid Chromatography-Quadrupole Time-of-Flight Mass Spectrometry-Based Untargeted Metabolomics Combined With Biological Activities.\",\"authors\":\"Qiao Liu, Danni Chen, Huixin Liu, Miaomiao Wang, Yaqian Zhou, Hui Dai, Jian Liu, Wu Yin, Fangzhou Yin\",\"doi\":\"10.1002/pca.3502\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><strong>Introduction: </strong>As a widely used Chinese herbal medicine, Mume Fructus pulp (MFP) has rich nutritional value and biological activity, but its quality control research is relatively scarce.</p><p><strong>Objectives: </strong>The objective of the study was to evaluate the quality difference between MFPs from different origins and its adulterant apricot pulp (APP), and to identify potential quality markers.</p><p><strong>Methods: </strong>The chemical compositions were identified by untargeted metabolomics analysis based on ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry combined with feature-based molecular networking. The effect of the test samples on the gene expression of the pro-inflammatory cytokines was investigated by RT-qPCR and ELISA analyses to determine their anti-inflammatory potential. Antioxidant activity was assessed by a free radical scavenging assay. Subsequently, the relationship between biological activity and chemical composition was analyzed by chemometrics, and the quality index of MFP was preliminarily determined. Based on network pharmacology and molecular docking, quality markers of MFP and their possible molecular mechanisms were further determined.</p><p><strong>Results: </strong>There were significant differences in the contents of flavonoids and organic acids, as well as the anti-inflammatory and antioxidant activities of MFPs from different habitats. Its adulterant APP was not only different from MFP in composition, but also had significantly weaker biological activity. Sixteen compounds were positively correlated with the antioxidant or anti-inflammatory effects of MFP. Combined with network pharmacology and molecular docking, citric acid, maleic acid, rutin, quercetin, isoquercetin, spiraeoside, and hesperidin were identified as potential quality markers of MFP.</p><p><strong>Conclusion: </strong>This study showed the potential of untargeted metabolomic analysis combined with bioactivity assays in the identification of herbal quality markers.</p>\",\"PeriodicalId\":20095,\"journal\":{\"name\":\"Phytochemical Analysis\",\"volume\":\" \",\"pages\":\"\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2025-01-12\",\"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.3502\",\"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.3502","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}
Characterization of Quality Marker for Mume Fructus Pulp by Ultra-Performance Liquid Chromatography-Quadrupole Time-of-Flight Mass Spectrometry-Based Untargeted Metabolomics Combined With Biological Activities.
Introduction: As a widely used Chinese herbal medicine, Mume Fructus pulp (MFP) has rich nutritional value and biological activity, but its quality control research is relatively scarce.
Objectives: The objective of the study was to evaluate the quality difference between MFPs from different origins and its adulterant apricot pulp (APP), and to identify potential quality markers.
Methods: The chemical compositions were identified by untargeted metabolomics analysis based on ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry combined with feature-based molecular networking. The effect of the test samples on the gene expression of the pro-inflammatory cytokines was investigated by RT-qPCR and ELISA analyses to determine their anti-inflammatory potential. Antioxidant activity was assessed by a free radical scavenging assay. Subsequently, the relationship between biological activity and chemical composition was analyzed by chemometrics, and the quality index of MFP was preliminarily determined. Based on network pharmacology and molecular docking, quality markers of MFP and their possible molecular mechanisms were further determined.
Results: There were significant differences in the contents of flavonoids and organic acids, as well as the anti-inflammatory and antioxidant activities of MFPs from different habitats. Its adulterant APP was not only different from MFP in composition, but also had significantly weaker biological activity. Sixteen compounds were positively correlated with the antioxidant or anti-inflammatory effects of MFP. Combined with network pharmacology and molecular docking, citric acid, maleic acid, rutin, quercetin, isoquercetin, spiraeoside, and hesperidin were identified as potential quality markers of MFP.
Conclusion: This study showed the potential of untargeted metabolomic analysis combined with bioactivity assays in the identification of herbal quality markers.
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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