Phytochemical Analysis最新文献

{"title":"Isomer Differentiation by UHPLC-Q-Exactive-Orbitrap MS led to Enhanced Identification of Daphnane Diterpenoids in Daphne tangutica.","authors":"Kouharu Otsuki, Mi Zhang, Lingjian Tan, Masayoshi Komaki, Akane Shimada, Takashi Kikuchi, Di Zhou, Ning Li, Wei Li","doi":"10.1002/pca.3491","DOIUrl":"10.1002/pca.3491","url":null,"abstract":"<p><strong>Introduction: </strong>Liquid chromatography-mass spectrometry (LC-MS) has enhanced the rapid, accurate analysis of complex plant extracts, eliminating the need for extensive isolation. Tandem mass spectrometry (MS/MS) further enhances this process by providing detailed structural information. However, differentiating structural isomers remains a challenge due to their minor spectral and structural differences.</p><p><strong>Objective: </strong>This study aimed to extend the applicability of LC-MS/MS for the structural identification of daphnane diterpenoids, with a particular focus on distinguishing functional isomers.</p><p><strong>Methods: </strong>LC-MS analyses were performed using an UHPLC-Q-Exactive-Orbitrap MS. The MS conditions for distinguishing isomers were optimized using in-source CID and HCD modes with reference compounds. A qualitative analysis was then conducted on the extract of Daphne tangutica. The chemical structures of the detected daphnane diterpenoids were estimated by analyzing the fragmentation patterns in both the mass spectra and product ion spectra. These identifications were further validated by isolation and comparison with an in-house daphnane diterpenoid library.</p><p><strong>Results: </strong>By optimizing MS conditions, especially in the negative ion mode, it was possible to accurately distinguish structural isomers such as yuanhuajine and gniditrin. Qualitative analysis of D. tangutica identified a total of 28 daphnanes, including seven previously unreported compounds. Furthermore, a novel geometric isomer of gniditrin was isolated by conducting isolation on the crude diterpenoid fraction.</p><p><strong>Conclusion: </strong>This study demonstrated that LC-MS/MS analysis can effectively distinguish functional isomers of daphnane diterpenoids, thereby enhancing the identification of daphnanes in plant extracts and highlighting its potential as a powerful tool for phytochemical analysis.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"1053-1062"},"PeriodicalIF":3.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142855059","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":"Fast and Efficient Screening and Separation Based on AUF-MS Combined With Molecular Docking Technology and Network Pharmacology Method for Potential Xanthine Oxidase Inhibitors From Pinelliae Rhizoma Praeparatum.","authors":"Qiang Liu, Yuyu Nong, Sainan Li, Yang Zhou, Xuanlin Liu, Duo Liu, Yanjie Li","doi":"10.1002/pca.3485","DOIUrl":"10.1002/pca.3485","url":null,"abstract":"<p><strong>Introduction: </strong>Studies show that Pinelliae Rhizoma Praeparatum (PRP) has some pharmacological effects in enhancing immunity and against gout.</p><p><strong>Objectives: </strong>A mathematical model was created for extraction process optimization, analysis and identification, activity screening, and isolation and purification; moreover, the mechanism of action was studied.</p><p><strong>Methods: </strong>First, the extraction of PRP was investigated using the gray wolf optimization mathematical regression model; the extraction variables were optimized to maximize the yield. Second, we used network pharmacological analysis to predict potential targets for PRP in treating gout; xanthine oxidase inhibitors (XODIs) were rapidly screened using AUF-MS and enzyme-catalyzed reaction kinetics. The potential antigout effects of the obtained active substances were verified using molecular docking and molecular dynamics simulation analysis. Finally, with activity screening as the guide, an HSCCC method combined with consecutive injection using the UNIFAC mathematical model and semipreparative HSCCC was successfully developed for the separation and purification of XODIs.</p><p><strong>Results: </strong>The results verified that uridine, guanosine, adenosine, liquiritin, and liquiritigenin of PRP exhibited high biological affinity toward XOD.</p><p><strong>Conclusion: </strong>This study clarifies the mechanisms of action of a medicinal plant of interest at the molecular level and can provide more opportunities for the discovery and development of new therapeutic drugs from other food resources.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"985-1001"},"PeriodicalIF":3.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142910160","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":"Paper-Based Device for Phenolic Content Determination in Tea Extracts.","authors":"Rachma Athaya Silver, Eka Noviana, Muhammad Al-Fatih Ash Shiddiq, Nur Kumala Wardani, Anjar Windarsih, Fauzian Sekar Indrasyah, Nanang Fakhrudin, Anastasia Wheni Indrianingsih, Charles S Henry","doi":"10.1002/pca.3494","DOIUrl":"10.1002/pca.3494","url":null,"abstract":"<p><strong>Introduction: </strong>Phenolic compounds garner interest in developing medicines, nutraceuticals, and cosmeceuticals based on natural products. The quantity of phenolic compounds in a sample is commonly determined via spectrophotometry; however, this instrumented technique is relatively laborious and time consuming and requires a large amount of reagents.</p><p><strong>Objective: </strong>This work aimed to develop a simple, point-of-need colorimetric sensor to rapidly determine total phenolic content (TPC) in tea extracts.</p><p><strong>Methodology: </strong>We developed a radial paper-based analytical device (PAD) for TPC determination based on the established colorimetric reaction between the Folin-Ciocâlteu reagent and phenols. The PAD was designed to enable quantitative (with image capturing device and color processing software) and semiquantitative (using a color palette reference card) determinations. Analytical performance and stability of the PAD were evaluated based on the color responses.</p><p><strong>Results: </strong>The PAD was successfully applied for the determination of phenolics in tea extracts obtained using several polar protic solvents, including water, methanol, and ethanol, with satisfactory accuracy (recovery of 95.5%-104%, 110%-116%, and 104%-110%, respectively) and precision (RSD < 9%). The obtained TPC values also agreed with those from visible spectrophotometry. Semiquantitative determination using the color reference card with three categories of TPC level (i.e., 0-100, 100-500, and 500-1000 mg gallic acid equivalent/L) provided > 95% accuracy. The devices were the most stable when stored at 4°C in a light-protected, vacuum-sealed container. The proposed PAD is promising for simple, rapid (~10-20 min), and accurate estimation of TPC in plant extracts.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"1094-1104"},"PeriodicalIF":3.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142895726","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":"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":"10.1002/pca.3502","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":"1185-1201"},"PeriodicalIF":3.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142971913","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":"Isolation of a Unique Monoterpene Diperoxy Dimer From Ziziphora clinopodioides subsp. bungeana Together With Triterpenes With Antidiabetic Properties.","authors":"Milan Malaník, Jakub Treml, Renata Kubínová, Gabriela Vávrová, Michal Oravec, Jaromír Marek, Karlygash Zhaparkulova, Liliya Ibragimova, Tolkyn Bekezhanova, Aigerim Karaubayeva, Zuriyadda Sakipova, Karel Šmejkal","doi":"10.1002/pca.3505","DOIUrl":"10.1002/pca.3505","url":null,"abstract":"<p><strong>Introduction: </strong>Ziziphora clinopodioides subsp. bungeana (Juz.) Rech.f. is used in traditional medicine for various purposes. Previous phytochemical studies focused on phenolic compounds, but triterpenoids were almost overlooked.</p><p><strong>Objective: </strong>The study focused on the isolation of compounds with dual antidiabetic activity from the aerial parts of Z. clinopodioides subsp. bungeana.</p><p><strong>Materials and methods: </strong>Separation of CHCl₃-soluble fraction by silica gel column chromatography using different mobile phases and purification of compounds by semi-preparative HPLC or preparative TLC. The structures of pure compounds were elucidated by 1D and 2D NMR experiments along with HRMS. Compound 1 was additionally identified by the single crystal X-ray diffraction method. α-Glucosidase inhibitory assay and GLUT4 expression and translocation in C2C12 myotubes were conducted to evaluate antidiabetic potential of isolated compounds.</p><p><strong>Results: </strong>This phytochemical study led to the isolation of 20 compounds, including a unique monoterpene diperoxy dimer (1). Compounds 7 and 9-11 displayed more potent α-glucosidase inhibitory activity (IC₅₀ 45.3-135.3 μM) than acarbose used as a positive control (IC₅₀ 264.7 μM), while only pomolic acid (5) increased GLUT4 translocation in C2C12 myotubes in a significant manner.</p><p><strong>Conclusion: </strong>Extensive chromatographic separation led to the isolation and identification of a unique monoterpene diperoxy dimer (1) from aerial parts of Z. clinopodioides subsp. bungeana. Some triterpenes inhibited α-glucosidase, another increased GLUT4 translocation. Although none of the isolated compounds demonstrated dual antidiabetic activity, selected triterpenes proved to be potent antidiabetic agents in vitro.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"1223-1230"},"PeriodicalIF":3.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12129716/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142953020","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Metabolite Screening From Pinus pinea Needles Reveals (+)-Isocupressic Acid as a Key Phytotoxin for Weed Management.","authors":"Hajer Hlaili, Jesús G Zorrilla, Maria Michela Salvatore, Mejda Abassi, Maria Teresa Russo, Miriam I Martínez-González, Marina DellaGreca, Alessio Cimmino, Francisco A Macías, Anna Andolfi, Rosa M Varela, Marco Masi","doi":"10.1002/pca.3546","DOIUrl":"https://doi.org/10.1002/pca.3546","url":null,"abstract":"<p><strong>Introduction: </strong>Weeds are a major threat to crop productivity, competing for essential resources and often developing resistance to herbicides, which underscores the need for novel, sustainable control strategies. The valorization of agricultural and forestry underutilized byproducts, such as plant needles, presents a promising opportunity for developing eco-friendly bioherbicides based on allelopathy.</p><p><strong>Objectives: </strong>This study investigates the phytotoxicity of Pinus pinea needle extracts and metabolites to evaluate their potential for controlling dicotyledonous weeds.</p><p><strong>Material and methods: </strong>The chemical characterization of extracts and isolated compounds was performed via GC-MS, NMR, and optical methods while phytotoxicity bioassays were carried out using the herbicides Pacifica Plus (Bayer CropScience) and pendimethalin, the active ingredient in Stone Aqua (Tokyo Chemical Industry), as positive controls.</p><p><strong>Results: </strong>The dichloromethane extract exhibited the highest phytotoxicity, significantly inhibiting Portulaca oleracea and Plantago lanceolata weeds. GC-MS analysis revealed an array of aromatic compounds of interest for phytochemical research, and through bio-guided purification, five lignans and the diterpenic acid (+)-isocupressic acid were isolated. (+)-Isocupressic acid showed the strongest phytotoxicity on P. oleracea, particularly on root growth (-83% ± 4% at 1000 μM), which could be correlated with structural moieties in its structure (fused-ring scaffold with an exocyclic double bond, an exocyclic chain containing a double bond or hydroxyl group, and a carboxylic acid group), a number of H-bond donors ≤ 2, and higher lipophilicity (Clog p = 5.11). Some lignans displayed mild inhibitory or stimulatory effects on P. lanceolata.</p><p><strong>Conclusion: </strong>P. pinea needle extracts and metabolites have demonstrated potential as natural bioherbicides for weed management. Further research is prompted to explore large-scale applicability, environmental safety through ecotoxicological studies, and optimized formulations to enhance their practical use in sustainable agriculture.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144192153","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":"A Pectic Polysaccharide From Stems and Leaves of Panacis Quinquefolii Radix: Preparation, Structural Characteristic, and Inhibition of Cardiac Hypertrophy.","authors":"Minghui Zhang, Yu Xu, Lei Zhang, Peipei Wang","doi":"10.1002/pca.3535","DOIUrl":"https://doi.org/10.1002/pca.3535","url":null,"abstract":"<p><strong>Introduction: </strong>Panacis Quinquefolii Radix, a valued herb in traditional Chinese medicine, is frequently prescribed for its immunomodulatory effects and its potential to improve cardiovascular function. Recently, there is an increasing amount of research on ginseng polysaccharides, due to their variety of pharmacological activities, including anti-inflammatory, hepatoprotective, cardiovascular protective, and the improvement of intestinal function.</p><p><strong>Objective: </strong>This study investigates the efficacy of Panacis Quinquefolii Radix polysaccharides in alleviating cardiovascular diseases and to achieve the high-value utilization of ginseng by-products.</p><p><strong>Methodology: </strong>A pectic polysaccharide named XYSJY2-2 was extracted with hot water from stems and leaves of Panacis Quinquefolii Radix and further isolated by a DEAE Sepharose Fast Flow column and a Sephacry S-100 column. The structural characteristics of XYSJY2-2 was determined by monosaccharide composition, IR, NMR, and methylation analysis. The cardioprotective activity of this polysaccharide was evaluated in vitro and in vivo. With a relative molecular weight of 5.1 kDa, XYSJY2-2 is a type I rhamnogalacturonan featuring a core backbone made up of alternately linked rhamnose and galacturonic acid.</p><p><strong>Results: </strong>XYSJY2-2 effectively alleviated myocardial hypertrophy and remodeling induced by Ang II and TAC in vivo and in vitro, partly due to suppressing Nppa and Nppb expression.</p><p><strong>Conclusion: </strong>A pectic polysaccharide from stems and leaves of Panacis Quinquefolii Radix has the potential to alleviate cardiovascular disease.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144064525","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":"Dual Assay Validation of Rosmarinus officinalis Extract as an Inhibitor of SARS-CoV-2 Spike Protein: Combining Pseudovirus Testing, Yeast Two-Hybrid, and UPLC-Q Exactive Orbitrap-MS Profiling.","authors":"Yujing Huang, Rufeng Luo, Chenjing Tian, Duntao Zu, Jianni Yang, Wenlin Chen, Dingqiang Huang, Siyan Duan, Shunxin Yan, Yujia Yuan, Shengrong Li, Haibo Zhou, Fulong Lin, Qinghui He, Junxia Zheng","doi":"10.1002/pca.3467","DOIUrl":"10.1002/pca.3467","url":null,"abstract":"<p><strong>Introduction: </strong>This study evaluates the effectiveness of Traditional Chinese Medicine (TCM) extracts in blocking the interaction between the SARS-CoV-2 Spike protein and human ACE2 receptor, utilizing a dual-method approach to explore the antiviral potential of natural compounds.</p><p><strong>Objectives: </strong>This work aims to evaluate the capability of TCM extracts in inhibiting the SARS-CoV-2 Spike protein and ACE2 receptor interaction using advanced biochemical assays.</p><p><strong>Methods: </strong>A dual-method screening approach was utilized, beginning with a pseudovirus assay to assess the inhibition capabilities of TCM extracts in vitro, followed by a split-ubiquitin yeast two-hybrid (Y2H) system to validate interactions in live cells. Active compounds were characterized and quantified using UPLC-Q-Exactive-Orbitrap-MS.</p><p><strong>Results: </strong>Among the 91 TCM extracts tested, Rosmarinus officinalis exhibited the most potent inhibition in both pseudovirus and Y2H assays, significantly reducing viral entry and disrupting the Spike-ACE2 interaction. Comprehensive chemical profiling via UPLC-Q-Exactive-Orbitrap-MS identified 132 compounds, including phenolics, flavonoids, and terpenoids.</p><p><strong>Conclusion: </strong>This research validates the use of TCM extracts in viral inhibition strategies, demonstrating the utility of integrating traditional remedies with modern scientific approaches to discover new therapeutic agents.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"776-792"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142626233","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":"Novel Nordaucane Sesquiterpenoid and Sesquiterpene Lactone From Laserpitium Species: Isolation, Structure Elucidation, In Vitro, In Vivo, and In Silico Evaluation as Anticancer Agents.","authors":"Meltem Güleç, Halil Şenol, Nur Tan","doi":"10.1002/pca.3472","DOIUrl":"10.1002/pca.3472","url":null,"abstract":"<p><strong>Introduction: </strong>This study explores the cytotoxic activity-guided isolation of the underground parts of Laserpitium hispidum M. Bieb and Laserpitium petrophilum Boiss. & Heldr., which have not been previously investigated.</p><p><strong>Objectives: </strong>The aim is to isolate and evaluate bioactive compounds from Laserpitium L. species with anticancer potential.</p><p><strong>Material and methods: </strong>This study involves bioactivity-guided isolation and structural studies of the pure compounds utilizing NMR, UV-Vis, IR spectroscopies, and HRMS. The cytotoxic activity of the isolated compounds was evaluated in vitro and in vivo, whereas molecular modeling, docking, and ADME predictions were conducted using Schrödinger software.</p><p><strong>Results: </strong>The study isolated phenylpropanoids (laserine (1), latifolone (2), myristicin (3)), sterol (stigmasterol (4)), polyenes (falcarindiol (5)), sesquiterpene lactone (11-hydroxybadkhyzin (6)), and nordaucane sesquiterpene (norlasidiol angelate (7)) from L. hispidum, whereas L. petrophilum yielded 10β-acetoxy-8α-angeloyloxy-6αH,7αH-guaian-3-en-12,6-olide (8), 10β-acetoxy-8α-senecioyloxy-6αH,7αH-guaian-3-en-6,12-olide (9) and acetylisomontanolide (10). Molecular docking simulations revealed stable interactions between compounds 7 and 9 with estrogen receptor α (ERα) and vascular endothelial growth factor receptor 2 (VEGFR2), with compound 7 showing superior stability and binding affinity. In silico ADME predictions indicated favorable pharmacokinetic properties, including high oral absorption.</p><p><strong>Conclusion: </strong>Compounds 7 and 9, representing new nordaucane and sesquiterpene lactones, have not been previously reported. In vitro cytotoxicity revealed that compound 7 exhibits potent anti-cancer activity against MCF-7 cells, whereas compound 9 showed reduced cytotoxicity. In vivo testing in Caenorhabditis elegans supported these findings, suggesting safety and efficacy in organisms. In silico results emphasize the potential of these compounds, with compound 7 promising due to its stability and strong binding affinity.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"846-865"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142626239","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":"Study on the Mechanism of Raspberry (Rubi fructus) in Treating Type 2 Diabetes Based on UPLC-Q-Exactive Orbitrap MS, Network Pharmacology, and Experimental Validation.","authors":"Xiaoge Wang, Xueyan Zhang, Qiyuan Liao, Xuelin Rui, Rui Wang","doi":"10.1002/pca.3464","DOIUrl":"10.1002/pca.3464","url":null,"abstract":"<p><strong>Aim: </strong>The aim of this study is to analyze the chemical composition of raspberry using liquid chromatography-mass spectrometry (LC-MS) technology, predict the potential effects of raspberry in treating type 2 diabetes through network pharmacology, and conduct preliminary validation through in vitro experiments.</p><p><strong>Methods: </strong>A Waters CORTECS C18 column (3.0 mm × 100 mm, 2.7 μm) was used; mobile phase A consisted of 0.1% formic acid in water and mobile phase B consisted of 0.1% formic acid in acetonitrile. Gradient elution was performed with full-scan mode in both positive and negative ion modes, covering a mass range of m/z 100-1500. The chemical components of raspberry were analyzed and identified based on secondary spectra from databases and relevant literature. The disease targets related to type 2 diabetes were searched, and protein-protein interaction network analysis as well as gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were conducted on the intersecting targets of the active components of raspberry and the disease. HepG2 cells were used for experimental validation, with high glucose-induced insulin resistance models established. The CCK-8 method was employed to assess the effects of raspberry on cell proliferation, while Western blotting was used to measure the expression of proteins related to the AGE/RAGE signaling pathway.</p><p><strong>Results: </strong>A total of 47 components were identified, including 10 organic acids, 15 flavonoids, 12 phenols, 2 alkaloids, 4 terpenoids, 1 miscellaneous compound, 1 stilbene, 1 steroid and its derivatives, and 1 diterpenoid. Through database screening, seven active components were identified: kaempferol, epicatechin, ellagic acid, crocetin, stigmasterol, fisetin, and isorhamnetin. KEGG and GO results indicated that the therapeutic effects of raspberry on type 2 diabetes may be related to the advanced glycation end product (AGE)- receptor for advanced glycation end product (RAGE) signaling pathway. Establishment of an insulin resistance model in HepG2 cells demonstrated that, compared to the control group, the raspberry treatment group upregulated p53 protein expression while downregulating the expression of RAGE, Akt1, and Caspase-3 proteins.</p><p><strong>Conclusion: </strong>This study preliminarily elucidates that the therapeutic effects of raspberry in treating type 2 diabetes may be mediated through the inhibition of the AGE-RAGE signaling pathway, providing important references for the study of the pharmacological basis and clinical application of raspberry.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"744-758"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142576522","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}