Phytochemical Analysis最新文献

{"title":"Identification of Active Ingredients in Ginseng Volatile Oil: A Strategy Combining Computer Virtual Screening With Experimental Validation.","authors":"Jie Yang, Zhiying Yu, Siyuan Li, Weijiang Zhang, Jianghua He, Xiaoyang Qu, Yunpeng Qi, Yihui Yin, Jingjing Wu, Lijuan Chen, Ling Dong, Wenjuan Xu","doi":"10.1002/pca.3456","DOIUrl":"10.1002/pca.3456","url":null,"abstract":"<p><strong>Background: </strong>Ginseng volatile oil (GVO) is a valuable active ingredient in ginseng (Panax ginseng C. A. Mey.) with high research potential. Drying procedures alter the real composition of the fresh material, for example, the evaporation of compounds with low boiling point. In this study, the composition of volatile oil in fresh ginseng (FG), sun-dried ginseng (SDG), and red ginseng (RD) was systematically analyzed to clarify the dominant components of FG and their potential pharmacological effects, which provides a basis for application and development of FG.</p><p><strong>Methodology: </strong>GVO was obtained through water vapor distillation and analyzed using GC-MS. Pattern recognition analysis was employed to differentiate components in three processed types of ginseng. Based on this analysis, the active ingredients and key targets were screened. The binding mode and affinity were verified using molecular docking technology. Finally, the anticancer activity of GVO was verified by cell experiments.</p><p><strong>Results: </strong>A total of 53 components were identified in three processed types of ginseng by GC-MS. Among them, 32 differential components were screened by pattern recognition analysis. Ultimately, 6 active ingredients (panaxydol, nerolidyl acetate, falcarinol, cis-β-farnesene, γ-elemene, and β-elemene) and 15 key targets were determined by network pharmacology analysis. Molecular docking results revealed that β-elemene exhibited a higher affinity with EGFR, ESR1, and ERK2. Cell experiments indicated that GVO promotes apoptosis in cancer cells.</p><p><strong>Conclusion: </strong>This research proposed a strategy that integrated \"component detection-virtual multitarget screening-active component prediction-experimental verification\" to expedite the identification of active ingredients, providing insights for application of FG and the development of functional products.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"640-656"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142626235","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":"Qualitative Analysis of Daphnane Diterpenoids in Various Parts of Daphne pontica L. by UHPLC-Q-Exactive-Orbitrap MS.","authors":"Alev Onder, Kouharu Otsuki, Mi Zhang, Eda Avci, Takashi Kikuchi, Wei Li","doi":"10.1002/pca.3469","DOIUrl":"10.1002/pca.3469","url":null,"abstract":"<p><strong>Introduction: </strong>Daphne pontica L. is an evergreen shrub that is recorded as an anti-diarrheic plant in Turkish folk medicine. Previous studies on D. pontica have reported, albeit slightly, the isolation of daphnane diterpenoids, but no systematic phytochemical analysis of daphnane diterpenoids has been conducted.</p><p><strong>Objective: </strong>This study aimed to comprehensively investigate daphnane diterpenoids in the extracts from the different parts (stems, leaves, and fruits) of D. pontica.</p><p><strong>Methods: </strong>An ultra-high-performance liquid chromatography coupled with Q-Exactive hybrid quadrupole Orbitrap mass spectrometer (UHPLC-Q-Exactive-Orbitrap MS) was used for the qualitative analysis of D. pontica. The stems, leaves, and fruits of D. pontica were extracted with diethyl ether. Each extract was then pretreated by a solid phase extraction cartridge and subjected to LC-MS/MS analysis. Detected daphnane diterpenoids were tentatively identified by comparison with an in-house daphnane library, and their chemical structures were estimated in detail by MS/MS fragmentation evaluation.</p><p><strong>Results: </strong>A total of 33 kinds of daphnanes were identified from the different parts of D. pontica, and were classified into three subtypes: daphnane orthoester, polyhydroxy daphnane, and macrocyclic daphnane orthoester. Among them, six daphnanes were postulated to be previously unreported compounds based on MS/MS fragmentation elucidation. Furthermore, the three plant parts showed similar daphnane diterpenoid profiles, with the stems containing the most abundant daphnane diterpenoids.</p><p><strong>Conclusion: </strong>This is the first study to perform qualitative analysis of daphnane diterpenoids systematically and comprehensively in different parts of D. pontica. The results revealed that D. pontica is a plant resource rich in a variety of daphnane diterpenoids.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"805-818"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142605899","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":"Investigation of bioactive components and metabolic pathways of Zhen-wu-tang in rat plasma and renal tissue by UPLC-Q-TOF/MS.","authors":"Shengliang Yuan, Junqi Chen, Yiwen Cao, Huan Zhao, Shuyin Lin, Jingli Xiong, Jiayue Xian, Minglan Zhao, Yuan Zhou, Jiuyao Zhou","doi":"10.1002/pca.3455","DOIUrl":"10.1002/pca.3455","url":null,"abstract":"<p><strong>Introduction: </strong>Zhen-wu-tang (ZWT) is a traditional Chinese medicine (TCM) formula for the treatment of several kidney diseases. However, due to the complexity of the TCM formula, there is a lack of accurate knowledge of the chemical constituents of ZWT and its bioactive components, as well as in vivo metabolic pathway studies.</p><p><strong>Objectives: </strong>The chemical composition of ZWT and its bioactive components along with the metabolic pathways were investigated by a combination of chemical profiling and serum pharmacochemistry.</p><p><strong>Methods: </strong>High-resolution ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry was used to identify the chemical components of ZWT and its bioactive components and metabolites in vivo.</p><p><strong>Results: </strong>As a result, a total of 110 chemical components were identified from ZWT solution, mainly amino acids, alkaloids, gingerols, monoterpene glycosides and terpenoids, and so on. In addition, 24 prototype components and 36 metabolites were detected in rat plasma. Meanwhile, 8 prototype components were detected in rat kidney tissue but no metabolites. Interestingly, 4 of the 28 bioactive components were detected in both plasma and renal tissue, which were atractylenolide III, trimethoxyaconitane, methyl gallate, and paeoniflorin. The metabolic pathways mainly involved Phases I and/or II metabolic reactions such as hydrolysis, oxidation, reduction and hydration, methylation/demethylation, sulphation, glucuronidation, acetylation, and glutathione conjugation.</p><p><strong>Conclusion: </strong>Overall, the present study has comprehensively elucidated the chemical composition of ZWT and its potential bioactive components and metabolites, which provides a basis for the basic study of its pharmacodynamic substances and a reference for the study of the bioactive components of TCM formulae.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"618-639"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142352012","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 Biolayer Interferometry-Based SARS-COV-2 Mpro-Targeted Active Ingredients Recognition System: Construction and Application in Ligand Screening From Herbal Medicines.","authors":"Dai Zhang, Bing Han, Xiao-Fei Chen, Shuai Zhao, Wei-Xia Li, Hui Zhang, Ming-Liang Zhang, Meng-Qi Huo, Yong-Sheng Qiu, Ying-Jie Ren, Yao-Dong Zhang, Xian-Qing Ren, Wei Wang, Jin-Fa Tang","doi":"10.1002/pca.3462","DOIUrl":"10.1002/pca.3462","url":null,"abstract":"<p><strong>Introduction: </strong>Drug discovery research targeting SARS-CoV-2 and other emerging pathogens remains critically important. Active compounds derived from plants frequently serve as lead compounds for further drug discovery; however, numerous unrelated chemical constituents in crude extracts may obscure the effective ingredients in LC-MS analysis.</p><p><strong>Objective: </strong>The aim of this study is to construct a biolayer interferometry (BLI)-based system for recognizing active ingredients that inhibit the main protease (Mpro) of SARS-CoV-2 and to identify the active chemical components binding to Mpro from herbal medicines.</p><p><strong>Methodology: </strong>We developed a novel FRET fluorogenic probe by linking the amino acid sequences of the fluorescent proteins Lssmorange and mKate2 (Ls-mK). The interaction between traditional Chinese medicine and Mpro was analyzed using BLI. Ultrahigh performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS) was employed to analyze the composition of herbal medicines.</p><p><strong>Results: </strong>Fluorescence detection and spectroscopy confirmed the successful construction of an Mpro inhibitor screening system. Lanqin Oral Liquid (LQL) and Gardeniae fructus exhibited strong inhibitory effects on Mpro. Ten compounds were identified from G. fructus extracts; among them, deacetyl asperulosidic acid methyl ester (DAAME) and Gardoside were found to strongly bind to Mpro, with dissociation constants (KD) of 3.41 μM and 801 nM, respectively. The half-maximal inhibitory concentrations (IC50) of DAAME and Gardoside for Mpro were 27.46 and 13.7 μM, respectively.</p><p><strong>Conclusion: </strong>This study established a functional Mpro inhibitor screening system. Among the 10 components identified from G. fructus that bind to Mpro, DAAME and Gardoside displayed strong binding and inhibitory activity, indicating their potential as lead compounds for inhibiting SARS-CoV-2 viral replication.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"718-731"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142682222","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":"TLC-bioautography-guided identification and assessment of the antibacterial compounds from Feijoa sellowiana.","authors":"Wenliang Xu, Danxia Shi, Kuanmin Chen, David G Popovich","doi":"10.1002/pca.3448","DOIUrl":"10.1002/pca.3448","url":null,"abstract":"<p><strong>Introduction: </strong>A rapid procedure was developed for the targeted isolation and assessment of antibacterial compounds from plant-based materials. The effectiveness of this method was demonstrated using Feijoa sellowiana fruit peels.</p><p><strong>Objective: </strong>The objectives of this study are as follows: develop an efficient procedure utilizing direct thin-layer chromatography (TLC)-bioautography to facilitate the targeting, identification, and purification of antibacterial compounds from plant extracts and delineate a method based on TLC-bioautography to determine the minimum effective dose (MED), alongside a colorimetric broth microdilution aided by high-performance liquid chromatography (HPLC) for evaluating the isolated active compounds.</p><p><strong>Methodology: </strong>Active compounds were targeted using TLC-bioautography against Staphylococcus aureus, and the identification was achieved through liquid chromatography-mass spectrometry (LC-MS) combined with Compound Discoverer. Purification was carried out using a customized separation method. The structure was confirmed using nuclear magnetic resonance (NMR) spectroscopy. The MED, minimum inhibitory concentration (MIC), and minimum bactericidal concentration (MBC) were determined by two enhanced antibacterial assays.</p><p><strong>Results: </strong>The main antibacterial compound identified was flavone. A TLC-bioautography-based antibacterial assay and a colorimetric broth microdilution assisted by HPLC were described as the enhanced antibacterial assay protocols. The MED, MIC, and MBC of flavone against S. aureus were found to be 4.2-5.2 μg/cm², 225-275 μg/mL, and 550-650 μg/mL, respectively. Similarly, the MED, MIC, and MBC against Escherichia coli were determined to be 5.2-6.1 μg/cm², 325-375 μg/mL, and 375-425 μg/mL, respectively.</p><p><strong>Conclusion: </strong>This study proposed an enhanced bioassay-guided separation technique for the isolation of antibacterial compounds from plants, along with two improved methods for assessing the antibacterial efficacy of insoluble or colored compounds.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"529-536"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11986892/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142140795","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":"Electronic senses and UPLC-Q-TOF/MS combined with chemometrics analyses of Cynanchum species (Baishouwu).","authors":"Junjie Tang, Man Luo, Xiaomeng Fei, Rongli Qiu, Mei Wang, Yifu Gan, Xudong Qian, Daoguo Zhang, Wei Gu","doi":"10.1002/pca.3453","DOIUrl":"10.1002/pca.3453","url":null,"abstract":"<p><strong>Introduction: </strong>Baishouwu, derived from Cynanchum auriculatum (CA) Royle ex Wight, Cynanchum bungei (CB) Decne., and Cynanchum wilfordii (CW) (Maxim.) Hemsl., is a valuable traditional Chinese medicine. CA is also recognized as a new food resource by China's National Health Commission. Given the considerable variations in flavor and chemical composition among these species and lack of their qualitative assessments, accurately differentiating between the species constituting Baishouwu is essential.</p><p><strong>Objective: </strong>To develop a method combining electronic tongue (E-tongue), electronic nose (E-nose), and ultra-performance liquid chromatography-quadrupole-time of flight/mass spectrometry (UPLC-Q-TOF/MS) to differentiate between Baishouwu samples.</p><p><strong>Material and methods: </strong>Fifteen batches of Baishouwu samples were analyzed using E-tongue, E-nose, and UPLC-Q-TOF/MS. Flavor differences and key differential metabolites were determined through principal component analysis and orthogonal partial least squares discriminant analysis.</p><p><strong>Results: </strong>E-tongue results revealed umami, sweetness, and richness as the predominant flavors of Baishouwu, with CA having the highest umami response, CW exhibiting the highest bitterness, and CB the highest sweetness. E-nose sensors showed consistent responses across species, with variations in signal strength; W1W and W2W sensors showed the highest response values. A total of 158 and 41 characteristic variables in the positive and negative ion modes, respectively, were selected as candidate differential metabolites, of which 29 and 14 were confirmed through database comparison. Eight critical differential metabolites, including C₂₁ steroids and acetophenone compounds, were identified.</p><p><strong>Conclusion: </strong>This study presents a strategy for differentiating among the species constituting Baishouwu, providing a basis for broader application and establishing quality standards for these medicinal compounds.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"592-602"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142352011","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 Control Strategies for Differentiation of Kalanchoe Species.","authors":"Evelyn A de Andrade, Isadora Machinski, Valter P de Almeida, Sarah A Barr, Wilmer H Perera, Jane Manfron, Flávio L Beltrame, R Thomas Williamson, Wendy K Strangman","doi":"10.1002/pca.3525","DOIUrl":"https://doi.org/10.1002/pca.3525","url":null,"abstract":"<p><p>Kalanchoe species products are commercially available in local markets and by internationally accessible online retailers and may exhibit quality issues because of misidentification from similar common names and anatomical similarities among related species used as feedstock. This study proposes an approach using UPLC-MS/MS^E and HPTLC, coupled with morphoanatomical analysis to establish chemical composition pattern data for five Kalanchoe species. Subsequently, the methods were validated by analyzing commercial products purported to contain 100% Kalanchoe extract. UPLC-MS/MS^E and HPTLC profiles demonstrated that quercetin and kaempferol derivatives were identified as the primary flavonoids in genuine plant extracts. Chemometric analysis showed clear differences in chemical profiles and no similarities between the Kalanchoe plant extracts and commercial products. Different patterns of anticlinal epidermal cell walls and midrib of the leaves and shape and arrangement of the vascular bundles in the petiole were the primary micro-morphological differences observed. Evaluation of commercial samples revealed that products labeled as containing Kalanchoe did not match the pharmacobotanical analysis nor the chemical composition of the species. These methods can be considered important tools for quality control in commercial products derived from Kalanchoe species.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143606167","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 Validated GC-MS Method for Major Terpenes Quantification in Hydrodistilled Cannabis sativa Essential oil.","authors":"Noelle Joy, Daniel Jackson, Timothy Coolong","doi":"10.1002/pca.3526","DOIUrl":"https://doi.org/10.1002/pca.3526","url":null,"abstract":"<p><strong>Introduction: </strong>Terpenes, which are found in high concentrations in the essential oil fraction of the Cannabis sativa flower, have demonstrated potential in many therapeutic and industrial applications.</p><p><strong>Objectives: </strong>This work reports on a method developed for quantifying 18 terpenes in C. sativa essential oil obtained through hydrodistillation. The following method has been evaluated for specificity, selectivity, accuracy, linearity, precision, stability, limit of detection, and limit of quantification.</p><p><strong>Materials and methods: </strong>Samples were prepared by separating the essential oil fraction through hydrodistillation and then diluting with ethyl acetate containing a 100 μg/mL solution of n-tridecane and octadecane as internal standards. Analysis was performed on a gas chromatograph mass spectrometer (GCMS) using selected ion monitoring (SIM).</p><p><strong>Results: </strong>The developed method enabled quantification of isomers of nerolidol and ocimene and several coeluting compounds, with recoveries of 87.35%-116.61%. Two cultivars of C. sativa flower were evaluated, and the dominant terpene compounds in both cultivars were β-myrcene (5.85-8.62 mg/g dried plant) and β-caryophyllene (3.89-4.69 mg/g), followed by α-humulene (1.35-1.99 mg/g), limonene (0.91-1.33 mg/g), and α-bisabolol (0.66-0.68 mg/g).</p><p><strong>Conclusion: </strong>This method provides an accurate and reliable procedure for separating and quantifying the major terpene compounds in C. sativa flower using hydrodistillation and GCMS with SIM. The simplicity and solvent-free nature of the hydrodistillation extraction, combined with the specificity and accuracy of using SIM and external standards, enables the determination of total and individual terpenes concentrations within plant material and supports numerous industrial and therapeutic applications.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143557423","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 Comprehensive Analysis of Volatile and Nonvolatile Components in Berberis fortunei and Its Inhibition Against HT29 Colorectal Cancer Cells Through GC-IMS, LC-QTOF-MS, and Docking-Based Network Analysis.","authors":"Fang-Tong Liu, Yue-Hua Chen, Wen-Yu Wang, Jia-Nuo Zhang, Rui-Bo Sun, Xin-Ru Zhang, Yu-Tong Han, Zi-Xuan Ding, Hui Zhang, Hai-Bo Yin, Gui-Zhong Xin, De-Qiang Dou, Hui-Peng Song","doi":"10.1002/pca.3523","DOIUrl":"https://doi.org/10.1002/pca.3523","url":null,"abstract":"<p><strong>Introduction: </strong>Berberis fortunei Lindl. (BF) is a medicinal plant widely utilized in East Asia. However, the chemical components present in its roots, stems, and leaves have not been systematically analyzed and compared. The specific active ingredients that inhibit HT29 colorectal cancer cells are still unclear.</p><p><strong>Objective: </strong>The aim of this study is to comprehensively analyze the chemical compositions of BF's roots, stems, and leaves and to evaluate their biological function against HT29 cells.</p><p><strong>Methodology: </strong>GC-IMS and LC-QTOF-MS were employed to analyze the volatile and nonvolatile components of BF, respectively. The MTT assay was used to evaluate the inhibitory effects of extracts and compounds from BF on HT29 cells. A network analysis based on molecular docking was conducted to identify the potential targets of compounds.</p><p><strong>Results: </strong>A total of 77 volatile components and 116 nonvolatile components were identified in the roots, stems, and leaves of BF. The inhibitory activity of different parts of BF against HT29 cells followed the order: roots > stems > leaves. Protoberberine-type alkaloids showed more pronounced effects at 24 h, whereas bisbenzylisoquinoline-type alkaloids demonstrated stronger activity at 48 h. Network analysis based on molecular docking revealed significant differences in the pathways targeted by the two types of alkaloids.</p><p><strong>Conclusion: </strong>This study not only comprehensively analyzed the compositions of BF but also examined its biological function in inhibiting HT29 cells, laying a theoretical foundation for its further development and application. The findings provide diverse lead compounds for the subsequent development of drugs against colorectal cancer.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143543085","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":"UPLC-Q-TOF-MS With Chemometrics Approach Analysis of Nonvolatile Compounds for Medicinal Citrus reticulata With Cultivar and Areas Variations.","authors":"Fang-Qing Yang, Xiang-Mei Tan, Shan-Shan Chu, Min-Zhen Yin, Zhen-Yu Zhang, Hua-Sheng Peng","doi":"10.1002/pca.3496","DOIUrl":"10.1002/pca.3496","url":null,"abstract":"<p><strong>Introduction: </strong>Citri Reticulatae Pericarpium (CRP), also known as Chenpi in Chinese, is the dry mature peel of Citrus reticulata Blanco or its cultivated varieties. CRP as the health-care food and dietary supplement has been widely used in various diseases. The quality of CRP can be affected by various factors, which are closely related to the metabolite composition of CRP.</p><p><strong>Objectives: </strong>The objective of this study is to conduct a comprehensive comparative analysis on the chemical profiling of 51 C. reticulata samples of eight medicinal varieties, grown in different areas, and provide a methodological reference for the study of pharmacodynamic material bases and quality control of C. reticulata.</p><p><strong>Methodology: </strong>Initially, a comprehensive characterization was performed using quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS), and a heatmap visualization was employed for clarifying the distribution of the annotated active ingredients. Furthermore, obtained chemical profiles data were employed in multivariate statistical methods, comprising principal component analysis (PCA), and orthogonal partial least-squares-discrimination analysis (OPLS-DA).</p><p><strong>Results: </strong>A total of 42 chemical components were annotated in positive ion mode. The relative contents were evident differences in the active ingredients of medicinal varieties of C. reticulata; mostly, polymethoxy flavones (PMFs) in C. reticulata \"Dahongpao\" were more abundant; among them, nobiletin and tangeretin are the main active ingredients in CRP. In addition, the relative contents of chemical constituents of C. reticulata \"Dahongpao\" and C. reticulata \"Unshiu\" from different areas were less variable. Compared with production origins, the varieties of C. reticulata had a greater impact on quality.</p><p><strong>Conclusion: </strong>This work obtains a better understanding of the chemical profiles of medicinal varieties of C. reticulata, facilitated the reasonable applicability and quality control of medicinal varieties of C. reticulata.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"467-484"},"PeriodicalIF":3.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142896266","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}