Phytochemical Analysis最新文献

{"title":"Analysis of Transdermal Distribution and Blood Components in Guinea Pigs Following the Application of Bai Jie Zi San Using Matrix-Assisted Laser Desorption Ionization Mass Spectrometry Imaging and Ultra-High-Performance Liquid Chromatography-Quadrupole-Time-of-Flight Mass Spectrometry.","authors":"Xiaoliang Fan, Chun Zhang, Leibing Xue, Yanhui Shen, Yeqing Chen, Tianhong Ma, Mengxuan Chen, Jia Zheng","doi":"10.1002/pca.70016","DOIUrl":"10.1002/pca.70016","url":null,"abstract":"<p><strong>Introduction: </strong>Bai Jie Zi San (BJZS) is a traditional Chinese herbal formula commonly used in acupoint sticking therapy, extensively used in clinical practice for the prevention and treatment of asthma. It has a wide application not only in China but also across various East Asian countries.</p><p><strong>Objective: </strong>This study aimed to analyze the transdermal distribution and blood components in guinea pigs following the application of BJZS.</p><p><strong>Methods: </strong>We used matrix-assisted laser desorption/ionization-mass spectrometry imaging (MALDI-MSI) to visualize the transdermal spatial distribution of BJZS components in the skin tissue of guinea pigs and ultra-high-performance liquid chromatography-quadrupole-time-of-flight mass spectrometry (UHPLC-Q-TOF-MS) to identify the components present in the blood.</p><p><strong>Results: </strong>The results revealed significant differences in the distribution of each component across various skin areas of the guinea pigs, with the Feishu acupoint showing significantly higher concentrations compared to the other acupoints. Seventeen components were successfully identified in the blood, including eight from Corydalis Rhizoma, four from Asari Radix et Rhizoma, two from Semen Sinapis Albae, two from Rhizoma zingiberis recens, and one from Kansui Radix.</p><p><strong>Conclusion: </strong>The study demonstrated that combining MALDI-MSI with UHPLC-Q-TOF-MS technology offered an intuitive, straightforward, and reliable approach to effectively reflect the distribution characteristics of transdermal components and identify the types of components entering the bloodstream after the application of BJZS. These findings provided valuable insights into the pharmacological mechanisms and modern development of this traditional Chinese herbal formula.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"2091-2103"},"PeriodicalIF":2.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144699206","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of Galls on the Metabolism of Chrysanthemum Species Based on Metabolomic Profiling.","authors":"Hongting Yang, Wenmiao Li, Haoxi Xin, Qian He, Siyu Wu, Fadi Chen, Xi Chen","doi":"10.1002/pca.70011","DOIUrl":"10.1002/pca.70011","url":null,"abstract":"<p><strong>Introduction: </strong>Galls, which are abnormal or protruding tissues, form when insects bite plant cells and serve as evidence for understanding plant-insect interactions.</p><p><strong>Objectives: </strong>This study is aimed at understanding the interactions between Chrysanthemum species and insects at the metabolomic level and to reveal the metabolic changes induced by insect galls.</p><p><strong>Methodology: </strong>This study employed liquid chromatography-mass spectrometry (LC-MS) and gas chromatography-mass spectrometry (GC-MS), along with multivariate statistics and pathway enrichment, for metabolomic profiling of Chrysanthemum glabriusculum, including gall-infected and gall-free leaves, and reported the gall phenomenon in Chrysanthemum species for the first time.</p><p><strong>Results: </strong>LC-MS metabolomics analysis identified 105 marker metabolites, with 61 upregulated and 42 downregulated. Organic acids were the most abundant (20.00%), followed by carbohydrates (16.19%) and flavonoids (14.29%). KEGG analysis revealed significant pathway enrichment in flavone and flavonol biosynthesis, the TCA cycle, and galactose metabolism (p < 0.05). GC-MS metabolomics analysis revealed 27 volatile secondary metabolites, predominantly terpenoids (16 types), followed mainly by alcohol (4 types) and ketone compounds (three types). VIP > 1 analysis revealed 13 differentially signature metabolites; gall tissue (CgCa) presented elevated levels of β-phellandrene, camphene, and 1,8-Cineole, whereas γ-Muurolene, α-Farnesene, and Copaene were downregulated in CgCa.</p><p><strong>Conclusions: </strong>During gall induction, C. glabriusculum plays an important role in energy metabolism through the regulation of key metabolic pathways, such as galactose metabolism and the TCA cycle, and their products; moreover, by regulating the biosynthesis of flavonoids and flavonols and the corresponding accumulation of secondary metabolites (terpenoids, ketones, and alcohols), it defends against insect-induced galls.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"2050-2064"},"PeriodicalIF":2.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144626951","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Polysaccharides as the Key Differentiator in Raw and Processed Pinellia ternata Tubers: Immunostimulatory Effects and Mechanism of Action.","authors":"Trung Huy Ngo, Sunil Mishra, Yun-Seo Kil, Zhiying Chen, Hyukjae Choi, Jae-Hoon Chang, Joo-Won Nam","doi":"10.1002/pca.70032","DOIUrl":"https://doi.org/10.1002/pca.70032","url":null,"abstract":"<p><strong>Introduction: </strong>Raw tubers of Pinellia ternata (PTRs) and processed ones (PTPs) have varied therapeutic applications in traditional medicine. PTRs are used to treat cancer, whereas PTPs are used to treat coughing and phlegm. The underlying reason for this difference is still unknown.</p><p><strong>Objectives: </strong>This study aimed to investigate whether polysaccharides are the key differentiators in the traditional uses of PTRs and PTPs and to explore the possible mechanism for the immunomodulatory effects of polysaccharides from PTRs.</p><p><strong>Materials and methods: </strong>PTRs and PTPs were used to produce the total polysaccharides PTR.PS and PTP.PS, respectively, which were physiochemically characterized using various techniques, such as gel permeation chromatography, nuclear magnetic resonance spectroscopy and high-performance liquid chromatography. Their immunomodulatory activity was evaluated by flow cytometry analysis in bone marrow-derived macrophages (BMDMs) and bone marrow-derived dendritic cells (BMDCs) for the analyses of activation markers and concentrations of cytokines secreted. The mechanistic study was elucidated by Western blot analysis.</p><p><strong>Results: </strong>Physicochemical characterization revealed that PTR.PS had lower molecular weights and greater abundance of monosaccharide components, including mannose and galacturonic acid, than PTP.PS. The bioactivity analysis result showed that PTR.PS has robust immunostimulatory effects on BMDMs and BMDCs by the upregulation of NF-κB and mitogen-activated protein kinase (MAPK) pathways leading to the increased expression of activation markers and cytokine secretion. The proinflammatory M1 macrophages induce an inflammatory condition, and the activated dendritic cells can activate T cells for a cell-mediated adaptive immune response.</p><p><strong>Conclusions: </strong>Polysaccharides are the key difference between PTRs and PTPs, resulting in different immunostimulatory effects, which are regulated through NF-κB and MAPK pathways.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145150467","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Identification of Schisandra chinensis Seeds and Exclusion of Common Adulterants by Allele-Specific PCR Based on ITS2 Sequences.","authors":"Hui Tian, Yidi Yang, Chi Ma, Xiuna Zhang, Jing Fang, Fanna Qu, Lihong Yang","doi":"10.1002/pca.70031","DOIUrl":"https://doi.org/10.1002/pca.70031","url":null,"abstract":"<p><strong>Background: </strong>In terms of medicinal material market and seed sources, Schisandra sphenanthera Rehd.et Wils. is often misused as Schisandra chinensis (Turcz.) Baill. Although the Chinese Pharmacopoeia makes a distinction at the medicinal material level, there is no reliable identification method for seeds. The existing approach still relies on traditional morphology, which requires rich experience.</p><p><strong>Objectives: </strong>This study aims to fill this gap and enable quality control at the source level.</p><p><strong>Material and methods: </strong>A neighbor-joining (NJ) tree based on the ITS2 gene was constructed to analyze species genetic relationships and find SNP site for S. chinensis. Primers targeting the SNP site were used in an allele-specific PCR system, whose sensitivity was tested with different amounts of DNA and further validated by commercial samples.</p><p><strong>Results: </strong>The NJ tree showed that S. chinensis clustered into a single strand, clearly separated from other related species. When the primers were applied to the allele-specific PCR, a diagnostic 273 bp band was amplified specifically in S. chinensis seeds, with no cross-reactivity observed. This assay system exhibited high sensitivity, detecting as little as 0.5 ng of genomic DNA, and was validated by commercial samples, suggesting its accuracy, reproducibility, and practical applicability.</p><p><strong>Conclusion: </strong>This method is an ideal tool for large-scale seed authentication of S. chinensis due to its high efficiency, precision, and operational simplicity. Our research contributes to quality control throughout the supply chain by ensuring the purity of the seeds at the earliest stages of cultivation, and also promotes the standardized production of this valuable medicinal resource.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145150447","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The Tianma Anshen Dingxuan Formula Regulates Gut Microbiota and Metabolites in a Rat Model of Vertigo With Liver Yang Hyperactivity.","authors":"Xinghu Fan, Huiying Li, Jianxuan Liu, Yanling Lin, Li Sun, Bo Liu, Wei Zhao, Yingxia Yu, Hongyan Zhang, Moyan Wang, Xin Teng, Zhen Yang","doi":"10.1002/pca.70030","DOIUrl":"https://doi.org/10.1002/pca.70030","url":null,"abstract":"<p><strong>Introduction: </strong>Vertigo is a prevalent clinical disorder that significantly compromises the quality of life of a patient. Among the syndrome patterns recognized in traditional Chinese medicine (TCM), vertigo due to liver-yang hyperactivity (LYH) is the most common subtype. This study explored the underlying therapeutic mechanisms of Tianma Anshen Dingxuan formula (TADF) on vertigo induced by LYH through the analysis of gut microbiota and their metabolites.</p><p><strong>Methods: </strong>A total of 30 Sprague-Dawley rats were assigned to control, LYH vertigo model, and TADF groups. The LYH vertigo model was established through intragastric administration of aconite decoction combined with unilateral labyrinthectomy. Behavioral changes and colonic histopathology were conducted. The concentrations of 5-hydroxytryptamine (5-HT), dopamine (DA), and norepinephrine (NE) in the rat hypothalamus were quantified using the enzyme-linked immunosorbent assay (ELISA). The gut microbiota and metabolites were analyzed using 16S rRNA gene sequencing and ultrahigh-performance liquid chromatography-mass spectrometry (UHPLC-MS). Spearman correlation analysis was performed to explore the relationships among the microbiota, metabolites, and behavioral indices.</p><p><strong>Results: </strong>Treatment with TADF significantly improved behavioral indices (such as reduced head tilt, normalized reflexes) and colonic inflammation (lower histopathological scores, p < 0.01), whereas it significantly reduced the concentrations of 5-HT, DA, and NE in the rat hypothalamus (p < 0.05). Additionally, TADF modulated gut microbiota by upregulating both p_Patescibacteria and o_Oscillospirales while downregulating g_Bifidobacterium. Metabolomics identified 16 biomarkers (for instance, N-acetylneuraminate) enriched in pathways like tryptophan metabolism. Spearman analysis revealed correlations between microbiota (g_Ruminococcus), metabolites (chlorphenoxamine), and behavioral scores.</p><p><strong>Conclusion: </strong>Collectively, this study is the first to demonstrate the therapeutic effect of TADF on vertigo-afflicted rats. TADF significantly improved the levels of microbiota-mediated metabolites by restoring the impaired gut microbiota.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145092283","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Coaxial Oil-Polymer-Salt Three-Liquid-Phase Centrifugal Platform for the Extraction of the Active Ingredients From the Natural Products.","authors":"Aoli Ye, Yue Xiong, Ranran Ma, Xinyi Yang, Peng-Bo Duan, Anqi Wu, E-Hu Liu, Dong Liu, Deli Xiao","doi":"10.1002/pca.70026","DOIUrl":"https://doi.org/10.1002/pca.70026","url":null,"abstract":"<p><strong>Introduction: </strong>Platycladus orientalis (L.) Franco is a unique tree species in China with a long cultivation history and diverse medicinal values. Its dried branches and leaves, called Platycladi Cacumen (PC), contain bioactive compounds. However, conventional extraction methods such as leaching or steam distillation are often associated with high consumption of reagents, time, and energy.</p><p><strong>Objectives: </strong>This study aims to develop an efficient and environmentally friendly approach for extracting flavonoids from PC by integrating the \"oil-polymer-salt\" three-liquid-phase system (OPS-TLPS) with coaxial liquid centrifugal technology.</p><p><strong>Material and methods: </strong>The OPs-TLPS was constructed using di(2-ethylhexyl) phosphate (D2EHPA), polyethylene glycol (PEG), and sodium citrate. During the study, a stable OPs-TLPS was screened by varying the phase-forming substances of the salts and oil-phase reagents, and the effects of three-phase mass fraction and reaction conditions on the extraction of active components from PC were investigated.</p><p><strong>Results: </strong>The D2EHPA-PEG-sodium citrate system demonstrated high stability and efficiency for flavonoid extraction. Key factors, such as D2EHPA concentration, mass fractions of PEG and sodium citrate, pH, and centrifugal time, significantly influenced yield. After 2 h of extraction, over 50% of flavonoids were successfully partitioned into the oil and PEG phases. The integration of OPS-TLPS with coaxial centrifugation notably reduced organic solvent usage and improved extraction efficiency, offering a more automated and greener alternative to conventional techniques for isolating natural products.</p><p><strong>Conclusion: </strong>This method provides a novel, sustainable, and efficient strategy for extracting flavonoids from Platycladi Cacumen, with potential applications in natural product extraction.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145086759","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"HR-LC/MS Guided Separation and Identification of Acyl-Migrated Sucrose Esters From Physalis Calyx seu Fructus.","authors":"Chuanyang Zhang, Lujia Yang, Lishi Jiang, Yuting Mu, Xianglian Mao, Qian Liu, Fang Deng, Dale Guo","doi":"10.1002/pca.70028","DOIUrl":"https://doi.org/10.1002/pca.70028","url":null,"abstract":"<p><strong>Introduction: </strong>Physalis Calyx seu Fructus is a commonly used traditional Chinese medicine with recognized effects of clearing heat, detoxifying, soothing the throat, and resolving phlegm. Previous studies have identified it as a rich source of sucrose fatty acid esters (SEs).</p><p><strong>Objectives: </strong>The aim of this study was to isolate structurally novel SEs with biological activity.</p><p><strong>Material and methods: </strong>HR-LC/MS guided isolation was conducted, followed by unequivocal structural characterization of all compounds through comprehensive spectroscopic analysis. All compounds were evaluated for anti-inflammatory activity using an LPS-stimulated RAW 264.7 macrophage model, and their antibacterial activity was assessed against three clinically relevant bacterial strains. Simultaneously, isotope labeling experiments were conducted to elucidate the role of H₂O in the acyl migration process of the SEs.</p><p><strong>Results: </strong>Ten new SEs, designated Phyalkfranose A-J (1-10), were isolated; six of them were unstable and underwent intramolecular acyl migration. Experimental results demonstrated that these 6 SEs underwent slow intramolecular acyl migration in aqueous solution, a process that was significantly accelerated under conditions of elevated temperature and high water content. Isotope labeling studies confirmed that H₂O facilitates, but does not participate in the migration. Compounds 8 and 10 inhibited the production of pro-inflammatory cytokines (IL-1β, IL-6, TNF-α). All compounds exhibited negligible antimicrobial activity.</p><p><strong>Conclusion: </strong>This study represents the first report on the acyl migration phenomenon of naturally occurring SEs from the plant source. These findings not only enrich the structural diversity of SEs but also offer novel strategies and methodologies for the isolation of such components.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145070537","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quality Consistency Monitoring of Alkaloids of Sophora flavescens by Tandem High-Performance Liquid Chromatography Fingerprinting and Linear Quantitative Profiling Method.","authors":"Zhifei Hou, Yongzhen Chang, Jing Zhang, Yan Li, Guoxiang Sun","doi":"10.1002/pca.70027","DOIUrl":"https://doi.org/10.1002/pca.70027","url":null,"abstract":"<p><strong>Introduction: </strong>The drug \"alkaloids of Sophora flavescens\" (ASF) is an extract from the dried root of S. flavescens Ai. It has various pharmacological effects including anti-arrhythmia, anti-inflammatory, anti-allergic, anti-hepatitis, and antimicrobial. As there are many alkaloids with similar structure and properties, the constituent complexity brings a huge challenge in the quality control of ASF.</p><p><strong>Objective: </strong>To develop new tandem high-performance liquid chromatography (HPLC) fingerprinting methods for the quality control of alkaloids of S. flavescens.</p><p><strong>Methods: </strong>ASF samples were tested based on hydrophilic chromatography and ion suppression chromatographic separation mechanisms, separately. Then, the fingerprints of the two separation mechanisms were established and processed by the computer-aided tandem signal method and tandem data method, respectively. The linear quantitative profiling method was used for both qualitative and quantitative evaluation.</p><p><strong>Results: </strong>The results of the tandem signal method and the tandem data method were accurate and consistent. The tandem signal fingerprint can reveal the inherent characteristics of traditional medicinal materials, and it is better than single fingerprints in terms of signal intensity, separation degree, homogeneity, and information abundance. The tandem data method can rapidly realize the comprehensive quality evaluation of the HPLC fingerprints under different separation mechanisms.</p><p><strong>Conclusion: </strong>These tandem methods overcome experimental compatibility problems and the limitation of the low information content of the single separation mechanism fingerprints and can reveal the distribution and characteristics of the complex chemical components of traditional medicinal materials in a novel, realistic, and holistic way.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145030330","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Bioactive Spirocyclic C-Arylglycosides From the Fungal-Fungal Co-Culture of Pestalotiopsis sp. and Nigrospora sp.","authors":"Meifang Wu, Yang Jin, Ying Chen, Ziqian Zeng, Wenbin Deng, Xiangdong Su, Yongbo Xue","doi":"10.1002/pca.70024","DOIUrl":"https://doi.org/10.1002/pca.70024","url":null,"abstract":"<p><strong>Introduction: </strong>In this study, two new papulacandin analogs (1-2), together with 12 known compounds (3-14), were identified from the co-culture of two endophytic fungi, Pestalotiopsis sp. J025 and Nigrospora sp. Wn-2-2, which were isolated from Wikstroemia nutans Champ. ex Benth.</p><p><strong>Objectives: </strong>The aim of this study is to investigate the antifungal activity of papulacandins and other secondary metabolites from the co-culture of two endophytic fungi.</p><p><strong>Material and methods: </strong>Their chemical structures, including relative configurations, were elucidated using extensive spectroscopic analyses, including HRESIMS, 1D and 2D NMR, ECD calculations, and quantum mechanical-NMR calculations, as well as comparison with reported analogs.</p><p><strong>Results: </strong>Compound 3 demonstrated promising in vitro antifungal activity against fluconazole-resistant Candida albicans with a minimum inhibitory concentration in 50% isolates (MIC₅₀) of 0.57 ± 0.01 μM.</p><p><strong>Conclusion: </strong>These findings demonstrate that the papulacandin family is a promising resource for the development of antifungal agents against invasive Candida infections.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144964899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Targeted Submetabolome Profiling of Bufadienolides in Venenum Bufonis Using Scheduled Diagnostic Product Ion-Pair Filtering and Substructure Recognition-Based Strategy.","authors":"Xuelin Sun, Wei Ding, Zhanpeng Shang, Jiantao Qiu, Xueying Tan","doi":"10.1002/pca.70025","DOIUrl":"https://doi.org/10.1002/pca.70025","url":null,"abstract":"<p><strong>Introduction: </strong>Venenum bufonis (VB), a traditional animal-derived medicine, exhibits significant antitumor, immunomodulatory, and analgesic activities that are primarily attributed to bufadienolides.</p><p><strong>Objective: </strong>This study presented a novel targeted submetabolomics strategy for comprehensive profiling of bufadienolides in VB.</p><p><strong>Material and methods: </strong>This targeted submetabolome mainly integrated scheduled diagnostic product ion (DPI) pair-based filtering and substructure recognition-based structural assembly based on the LC-MS platform. Key steps included 1) stepwise multiple ion monitoring (MIM) coupled with a dynamic exclusion function to enhance detection of minor peaks; 2) automated annotation of unconjugated bufadienolides via high-resolution extracted ion chromatograms (EICs) and a Microsoft Excel-based platform; 3) establishment of an extended tail database for conjugated bufadienolides (including dicarboxylic acid and dicarboxylic acid-amino acid conjugates) based on structural similarity and derivativity, enabling untargeted screening via validated or scheduled DPI pairs derived from MS/MS fragmentation patterns; and 4) potential conjugated bufadienolides were characterized via a substructure recognition-based strategy.</p><p><strong>Results: </strong>The strategy identified 162 bufadienolides (39 primary, 39 secondary, and 84 tertiary) with a 96% annotation rate (155 characterized). Notably, 81 potential novel compounds were discovered, including 11 previously undescribed structural subclasses.</p><p><strong>Conclusions: </strong>This targeted submetabolome strategy significantly expanded the diversity of bufadienolides in VB and also advanced the application of mass spectrometry in natural product discovery.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144964934","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}