Phytochemical Analysis最新文献

{"title":"Integrating UPLC-MS/MS Bioinformatics and In Vivo Experiments Validation to Elucidate the Mechanism of Wenzi Jiedu Decoction in Suppressing Colorectal Cancer.","authors":"Tianqing Sang, Aoshengxiong Liang, Hongli Zhou, Wenli Qiu, Lijing Shi, Hongguang Zhou","doi":"10.1002/pca.3495","DOIUrl":"10.1002/pca.3495","url":null,"abstract":"<p><strong>Objectives: </strong>We used ultra-performance liquid chromatography tandem mass spectrometry (UPLC-MS/MS), bioinformatics, and in vivo experiments to study the anti-colorectal cancer (CRC) effects of Wenzi Jiedu Decoction (WJD).</p><p><strong>Methods: </strong>Detected the main components of WJD by UPLC-MS/MS. Obtained WJD targets and CRC targets through the open source database. Analyzed the WJD-CRC targets from a macro perspective by PPI, GO, and KEGG analyses. Validated bioinformatics findings by molecular docking and animal experiments.</p><p><strong>Results: </strong>This study obtained 91 active compounds and 240 targets of WJD. Intersection with CRC genes (GSE32323 388 DEGs, GSE 215510 1253 DEGs), 36 WJD-CRC common targets were obtained. PPI and enrichment analyses indicated WJD exerted anti-CRC effects mainly through the chemokine signaling pathway and apoptosis. Quercetin, Luteolin, Kaempferol, Formononetin, Stigmasterol, and Hederagenin were the main compounds of WJD. CXCL8, BCL-2, BAX, BCL2L1, CASP3, AKT1, and TP53 were the core targets of WJD-CRC. Bulk molecular docking showed that core WJD compounds had good docking activity with WJD-CRC targets. Animal experiments had shown the tumor inhibition rate of the WJD group was 36.53%. WJD could regulate the ratio of CD4+, CD8+, and CD4+/CD8+, reduce the expression of CXCL8, and BCL-2, and increase the expression of BAX.</p><p><strong>Conclusions: </strong>This study indicated that the potential mechanism of WJD in the prevention and treatment of CRC had the characteristics of the multi-target, multi-path, and multi-system mechanisms, which were mainly related to the regulation of chemokines and the promotion of apoptosis.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"1105-1117"},"PeriodicalIF":3.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142896845","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 Method for Identification and Quantification of Anthocyanins in Different Black Rice (Oryza sativa L.) Varieties Using High-Performance Thin-Layer Chromatography (HPTLC).","authors":"Jyoti Lekha Borah, Soibam Tampha, Robinson C Jose, Sushil K Chaudhary, Sanjay Kumar Chetia, Amrit Tamuly, Nanaocha Sharma, Pulok Kumar Mukherjee, Pardeep K Bhardwaj","doi":"10.1002/pca.3510","DOIUrl":"10.1002/pca.3510","url":null,"abstract":"<p><strong>Introduction: </strong>Black rice (Oryza sativa L.) has gained prominence as a functional food because of its rich content of anthocyanins and polyphenols, offering potential health benefits. However, comprehensive research addressing the diverse anthocyanin compositions in black rice cultivars remains limited.</p><p><strong>Objective: </strong>This study aimed to quantify anthocyanin contents, specifically kuromanin, cyanidin-3-glucoside, peonidin-3-O-glucoside, peonidin-3-glucoside chloride, and cyanidin-3-rutinoside chloride, in 150 rice varieties sourced from the North Eastern Region of India using a robust high-performance thin-layer chromatography (HPTLC) method.</p><p><strong>Materials and methods: </strong>Rice grains of varying colors-black, orange-reddish, and white-were subjected to methanol extraction under dark conditions through cold maceration for 72 h. The resulting extracts underwent separation on HPTLC silica gel 60 F₂₅₄ plates utilizing an optimized mobile phase of ethyl acetate, 2-butanol, formic acid, and water (9:6:3:3::v/v/v/v).</p><p><strong>Results: </strong>Anthocyanins were found to be present, and they were most visible in white light compared with UV light at 254 and 366 nm. They were analyzed via densitometry under white light illumination in transmission mode following development. Notably, anthocyanins were absent in grains of white and orange-reddish rice varieties, except for specific lines of Joha (JN 71, JN 83, JN 77, and JN 78) and all black rice variants. Among these, BR 15 exhibited the highest kuromanin content (74.14 ± 0.82 μg/mg), while BR8 showcased the highest peonidin-3-glucoside chloride concentration (27.59 ± 0.83 μg/mg).</p><p><strong>Conclusion: </strong>This comprehensive analysis provides detailed insights into the anthocyanin compositions of 15 significant black rice cultivars, offering crucial data for breeding programs targeting enhanced anthocyanin-rich cultivars and the development of functional foods.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"1268-1277"},"PeriodicalIF":3.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143009862","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":"Comparison of Vegetable Waste Byproducts of Selected Cultivars of Foeniculum vulgare Mill. by an Integrated LC-(HR)MS and ¹H-NMR-Based Metabolomics Approach.","authors":"Maria Assunta Crescenzi, Antonietta Cerulli, Milena Masullo, Paola Montoro, Sonia Piacente","doi":"10.1002/pca.3488","DOIUrl":"10.1002/pca.3488","url":null,"abstract":"<p><strong>Introduction: </strong>The metabolome of plants is influenced by various factors, especially environmental, as the season in which they are grown. So, distinct varieties of the identical plant might show an increase or decrease in metabolites. The diversity of content of primary and secondary metabolites can also determine the variation in their biological properties. Due to the current occurrence of various fennel varieties, the crop can now be grown for the entire year.</p><p><strong>Objective: </strong>This work used an integrated approach of LC/MS and NMR analysis to characterize the metabolome of fennel waste of different varieties by multivariate statistical analysis.</p><p><strong>Methods: </strong>The extracts were investigated by NMR and LC/MS analysis to focus attention on the primary and secondary metabolites. Both LC-HRMS and NMR data were analyzed by principal component analysis (PCA).</p><p><strong>Results: </strong>The ¹H-NMR analysis led to the identification of 15 primary metabolites, such as amino acids, carbohydrates, and organic acid derivatives. The secondary metabolites identified by LC/MS analysis mainly belong to the phenolic, lipid, and fatty acid compounds classes.</p><p><strong>Conclusion: </strong>This integrated approach guarantees a precise and complete overview of the variations in the metabolic expression of the fennel varieties grown in different seasons.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"1017-1030"},"PeriodicalIF":3.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12129718/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143009863","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":"Quality Evaluation of Wenyujin Rhizoma Concisum From Different Districts in China Based on HPLC, Heracles NEO Ultrafast Gas-Phase Electronic Nose, and FT-NIR.","authors":"Sichen Wang, Kewei Zhang, Xiuqi Gan, Tianfei Ma, Tulin Lu, Chunqin Mao","doi":"10.1002/pca.3506","DOIUrl":"10.1002/pca.3506","url":null,"abstract":"<p><strong>Introduction: </strong>Wenyujin Rhizoma Concisum, named as Pian Jianghuang (PJH) in China, is the decoction piece from the dried rhizome of Curcuma wenyujin Y. H. Chenet C. Ling, has been used to relieve pain for many years in China. However, the qualities of PJH in different districts differ greatly due to their growing environments, which would affect their clinical applications.</p><p><strong>Objective: </strong>To evaluate the qualities of PJH from different districts in China.</p><p><strong>Methods: </strong>HPLC, Heracles NEO ultrafast gas-phase electronic nose, and Fourier transform near-infrared (FT-NIR) spectroscopy were applied to estimate the qualities of PJH from different districts in China.</p><p><strong>Results: </strong>By HPLC, the average contents of neocurdione, curdione, germacrone, and furanodiene were 0.203%, 0.151%, 0.022%, and 0.022% in Fujian (FJ); 0.447%, 0.786%, 0.298%, and 0.276% in Zhejiang (ZJ); 0.082%, 0.259%, 0.038%, and 0.019% in Yunnan (YN); 0.041%, 0.022%, 0.260%, and 0.024% in Guangxi (GX); and 0.026%, 0.091%, 0.260%, and 0.016% in Anhui (AH), respectively. By Heracles NEO ultrafast gas-phase electronic nose, the unique odor components in PJH from FJ, YN, and GX were 1,2,4-thiadiazole,5-ethoxy-3-(trichloromethyl), 5,6,7,8-tetrahydroquinoxaline, and 1,3,5-trimethylbenzene, respectively, while ZJ and AH both contained two unique odor components, respectively: pentyl pentanoate and dill ether (ZJ), myrcene, and 2-pentadecanone (AH). Moreover, PJH from above five districts could be discerned quickly by FT-NIR.</p><p><strong>Conclusion: </strong>The application of multidimensional analytical techniques in quality assessment of PJH from different districts in China would provide a new idea for quality control and geographical origin traceability of traditional Chinese materia medica.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"1231-1244"},"PeriodicalIF":3.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142971915","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 Metabolomics Strategy Combining Countercurrent Separation and qNMR for the Comprehensive Chemical Evaluation of Polygoni Multiflori Radix Processing.","authors":"Trung Huy Ngo, Yoon-Jin Lee, Hyukjae Choi, Kyung-Sik Song, Kyu Joon Lee, Joo-Won Nam","doi":"10.1002/pca.3483","DOIUrl":"10.1002/pca.3483","url":null,"abstract":"<p><strong>Introduction: </strong>Polygoni Multiflori Radix (PMR) is commonly used in traditional medicine as both raw and processed forms. Raw PMR was prepared into processed PMR via processing procedure; however, there is a lack of standardized protocols ensuring the completeness of processing.</p><p><strong>Objective: </strong>This aims to develop a strategy based on a metabolomics approach for the comprehensive chemical profiling and comparison of raw and processed PMR and establish a basis for PMR processing standardization.</p><p><strong>Materials and methods: </strong>Methanol extracts of raw and processed PMR were fractionated by centrifugal partition chromatography (CPC) with an optimized two-phase solvent system based on the partition coefficient calculated from the shake-flask method to produce primary (1°Ms)- and secondary metabolites (2°Ms)-enriched fractions. These fractions were profiled by 1D and 2D and selective 1D NMR experiments, spectral fitting, and comparison with reference standards. The profiled compounds were quantified via quantitative ¹H NMR (qHNMR) to show the chemical changes, which were correlated with changes in antioxidant effects on H2452 cells.</p><p><strong>Results: </strong>A CPC method was developed to efficiently separate 1°Ms- and 2°Ms-enriched fractions. This method achieved high purity of the major stilbene in PMR in a single run. qHNMR effectively quantified four 2°Ms and twenty-one 1°Ms in both raw and processed PMR, including meso-butane-2,3-diol, which was first reported from processed PMR. Changes in chemical composition of PMR because of processing are highly correlated to the increase of antioxidant activity.</p><p><strong>Conclusion: </strong>A convenient and cost-effective strategy for the comprehensive chemical profiling of raw and processed PMR was developed by combining countercurrent separation and qHNMR. This approach will contribute to the standardization of medicinal herbal materials.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"973-984"},"PeriodicalIF":3.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142739143","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":"Transcriptomic and Metabolomic Analyses Provide Insights Into the Flavonoid Biosynthesis in Dangshen.","authors":"Xuxia Liu, Haitang Ma, Xiaoling Liu, Xin Wang, Zhengjun Chen, Jie Yang, Wenrong Luo, Qin Li, Fude Yang, Fang Li","doi":"10.1002/pca.3492","DOIUrl":"10.1002/pca.3492","url":null,"abstract":"<p><strong>Introduction: </strong>Dangshen (DS) has been used for hundreds of years as a traditional Chinese medicine. It has a wide range of biological activities. Flavonoids are one of the important bioactive components with strong free radical scavenging and antioxidant capacity in DS. However, the biosynthesis process of flavonoids in DS remains unclear.</p><p><strong>Objective: </strong>The aim of this study was to understand the biosynthesis molecular mechanism of flavonoids in DS.</p><p><strong>Methods: </strong>In this study, metabolomics research and transcriptome sequencing for DS were carried out. Transcript and metabolite profiles were generated by high-throughput RNA sequencing (RNA-seq) data analysis and liquid chromatography-tandem mass spectrometry, respectively.</p><p><strong>Results: </strong>In total, 256 metabolites were identified in the root, stem, leaf, and flower of DS using untargeted metabolomics. Among them, 55 flavonoids, including pinobanksin, butein, fustin, pelargonidin, apigenin, luteolin, and eriodictyol, were closely related to flavonoid metabolism, and most of them were upregulated in different tissues of DS. Furthermore, the differentially expressed genes identified by transcriptomics were mainly enriched in the biosynthesis of flavonoid, isoflavonoid, flavone, and flavonol. A number of genes, including ANS, CCOAOMT, CHI, CHS, CYP75B1, CYP75A, CYP93B2_16, CYP98A/C3'H, DFR, F3H, FLS, and HCT, may regulate the production of flavonoids in different tissues of DS. An integrated analysis of transcriptome and metabolome revealed the flavonoid biosynthetic network in DS and elucidated the diversity of flavonoid biosynthetic pathway in roots, stems, leaves, and flowers of DS.</p><p><strong>Conclusion: </strong>Our findings provide a molecular basis and new insights into flavonoid biosynthesis in DS and lay the foundation for breeding new valuable DS cultivars.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"1063-1078"},"PeriodicalIF":3.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142922704","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":"HPTLC-Bioautography-MS-Guided Strategy for the Detection of Phthalides With Antimicrobial and Antioxidant Activities From Ligusticum chuanxiong Essential Oil.","authors":"Zhijun Wang, Xiaomeng Tang, Lei Lv, Sicong Qiao, Mengxin Chen, Hongjie Song","doi":"10.1002/pca.3498","DOIUrl":"10.1002/pca.3498","url":null,"abstract":"<p><strong>Introduction: </strong>Antimicrobial resistance and free radical-mediated oxidative stress and inflammation involved in many pathological processes have become treatment challenges. One strategy is to search for antimicrobial and antioxidant ingredients from natural aromatic plants. This study established a rapid and high-throughput effect-component analysis method to screen active ingredients from Ligusticum chuanxiong essential oil (CXEO).</p><p><strong>Objective: </strong>The study aims to screen phthalides with antimicrobial and antioxidant activities from CXEO by high-performance thin-layer chromatography (HPTLC)-bioautography combined with HPLC-TOF/MS method.</p><p><strong>Methods: </strong>Antimicrobial activity was evaluated by disc diffusion and micro broth dilution methods. Antioxidant capacity was performed by DPPH scavenging test. Phthalides in CXEO were identified using HPLC-TOF/MS method. HPTLC-bioautography technique was established to screen phthalides of antifungal and antioxidant activities.</p><p><strong>Results: </strong>CXEO had significant inhibitory activity against Candida albicans, weak or undetected inhibitory activity against Staphylococcus aureus, Escherichia coli, and Pseudomonas aeruginosa. For tested strains of C. albicans, inhibition zone diameters ranged from 13 to 17 mm, and MICs were from 0.5 to 2 mg mL^-1. CXEO also had strong antioxidant activity, IC₅₀ value for scavenging DPPH free radicals was 1.014 ± 0.014 mg mL^-1. Nine phthalides in CXEO were tentatively identified. Ligustilide and senkyunolide A were screened to have both antimicrobial activity against C. albicans and strong DPPH scavenging property.</p><p><strong>Conclusion: </strong>HPTLC-bioautography-MS-guided strategy is very practical for high-throughput screening of antifungal and antioxidant phthalides from CXEO. In vitro experiments have shown that phthalides and CXEO have good biological activities, which may be used to the treatment of C. albicans infection or oxidative stress damage caused by various diseases. The therapeutic potential should be validated in vivo in the future.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"1130-1140"},"PeriodicalIF":3.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142979424","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":"Chemical Fingerprinting and Multivariate Analysis of Different Grades of Farfarae Flos Using HPLC and UPLC-ESI-Q/TOF-MS/MS.","authors":"Yilei Zhang, Yihan Zhu, Gang Zhang, Jing Gao, Yonggang Yan, Ying Chen, Qi Guo, BingYue Yang, Liang Peng","doi":"10.1002/pca.3501","DOIUrl":"10.1002/pca.3501","url":null,"abstract":"<p><strong>Introduction: </strong>Farfarae Flos is widely used as a traditional herbal medicine. Currently, its size has been the primary grading criterion used in market circulation. Whether this empirical criterion can accurately reflect the quality of the medicinal material has not been systematically studied.</p><p><strong>Objective: </strong>This study aimed to evaluate the quality of Farfarae Flos from different regions based on their grades.</p><p><strong>Methods: </strong>Ultra-high performance liquid chromatography coupled with electrospray ionization quadrupole time-of-flight mass spectrometry (UPLC-ESI-Q/TOF-MS/MS) were applied to study the chemical constituents of Farfarae Flos; high performance liquid chromatography (HPLC) was used to quantify the content of Farfarae Flos samples. Meanwhile, fingerprint analysis and chemometric methods, including principal component analysis (PCA) and analysis of variance (ANOVA), were used to evaluate the quality differences among 33 batches of Farfarae Flos samples of different grades.</p><p><strong>Results: </strong>A total of 95 individual components were identified in Farfarae Flos. Fingerprint analysis revealed 23 common peaks, with fingerprint similarity among the 33 batches ranging from 0.838 to 0.995. PCA divided the 33 batches of Farfarae Flos into three categories based on their grades. ANOVA indicated significant differences in five of the 14 main active components across different grades of Farfarae Flos, with two components showing extremely significant differences. HPLC content determination showed that the content of 11 main active components was positively correlated with the grades of Farfarae Flos.</p><p><strong>Conclusion: </strong>This method is straightforward, efficient, and reliable, offering a valuable reference for establishing quality grading standards and ensuring the quality control of Farfarae Flos.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"1168-1184"},"PeriodicalIF":3.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142984519","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":"Screening Anti-Rheumatoid Arthritis Synovitis Effective Ingredients of Total Flavonoid From Artemisia argyi Folium Based on Spectrum-Effect Relationship.","authors":"Yu Shi, Yueyue Lei, Shiwen Guo, Lujun Li, Xu Li, Xinyi Liu, Shuiping Ding","doi":"10.1002/pca.3479","DOIUrl":"10.1002/pca.3479","url":null,"abstract":"<p><strong>Introduction: </strong>Flavonoids are the main nonvolatile component responsible for the anti-rheumatoid arthritis (RA) synovitis activities of Artemisia argyi Folium. However, the effective ingredient remains unidentified. Spectrum-effect relationships analysis was a reliable and efficient strategy for herbal effective ingredient discovery.</p><p><strong>Objectives: </strong>This study aimed to screen the effective ingredients within the total flavonoid from Artemisia argyi Folium (TFAA) that exhibit anti-RA synovitis activities based on spectrum-effect relationship.</p><p><strong>Methods: </strong>TFAA was obtained through ethanol extraction and subsequent purification with D101 resin from 15 distinct batches of Artemisia argyi Folium. The fingerprint of TFAA was established using HPLC, and its efficacy against RA synovitis was evaluated by determining the inhibition rate of nitric oxide (NO) on MH7A synovioblast induced by TNF-α. Common peaks were identified using HPLC-MS/MS and authentic standards. The spectrum-effect relationships between the fingerprints and efficacy were analyzed by gray relational analysis (GRA), canonical correlation analysis (CCA), and partial least squares regression analysis (PLSR) to pinpoint the peaks responsible for the anti-RA synovitis activity, and the results were further verified by in vitro anti-RA synovitis experiments and molecular docking studies.</p><p><strong>Results: </strong>The fingerprint revealed 14 common peaks, and 12 compounds were identified, including four caffeoylquinic acids and eight flavonoids. Among them, five flavonoids-X10 (hispidulin), X11 (jaceosidin), X12 (centaureidin), X13 (eupatilin), and X14 (casticin)-were highly relevant to anti-RA synovitis activity. Verification experiments confirmed their inhibitory effect on NO production and cytokine secretion in MH7A cells, showing anti-RA synovitis potential, which was consistent with the established spectrum effect relationship. The underlying mechanism might be related to the inhibition of iNOS.</p><p><strong>Conclusion: </strong>Hispidulin, jaceosidin, centaureidin, eupatilin, and casticin were the key effective ingredient of TFAA responsible for its anti-RA synovitis effects. These compounds can serve as quality control markers for Artemisia argyi Folium and as lead compounds for anti-RA synovitis treatment.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"943-956"},"PeriodicalIF":3.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142626174","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":"Integrating Metabolomic Analysis, Network Pharmacology, and Molecular Docking to Underlying Pharmacological Mechanism and Ethnobotanical Rationalization for Diabetes Mellitus: Study on Medicinal Plant Fibraurea tinctoria Lour.","authors":"Abdul Halim Umar, Septina Asih Widuri, Yohana Caecilia Sulistyaningsih, Diah Ratnadewi","doi":"10.1002/pca.3477","DOIUrl":"10.1002/pca.3477","url":null,"abstract":"&lt;p&gt;&lt;strong&gt;Introduction: &lt;/strong&gt;Fibraurea tinctoria Lour. has long been used in traditional medicine to treat diabetes mellitus (DM). However, a comprehensive scientific understanding of its potential active compounds and underlying pharmacological mechanisms still needs to be unveiled.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Objective: &lt;/strong&gt;This study, therefore, presents a novel approach by integrating metabolomic profiling, pharmacological network, and molecular docking analysis to investigate the potential of F. tinctoria as antidiabetes mellitus.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Methods: &lt;/strong&gt;Active compounds were obtained through analysis using ultrahigh-performance liquid chromatography-quadrupole-orbital ion trap-high resolution mass spectrometry (UHPLC-Q-Orbitrap HRMS) and screening of active compounds using Lipinski rule of five and ADMET parameters. Potential targets of F. tinctoria compounds and DM-related targets were retrieved from public databases, such as DisGeNET, GeneCards, OMIM, PharmaGKB, and TTD. The targets' gene ontology (GO) was created using DAVID and protein-protein interactions using STRING. The plant-organ-compound-target-disease network was constructed using Cytoscape. Then, molecular docking analysis predicted and verified the interactions of essential bioactive compounds of F. tinctoria and DM core targets.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Results: &lt;/strong&gt;The network pharmacology approach identified 35 active compounds, 565 compound-related targets, and 17,289 DM-related targets. EGFR, HSP90AA1, ESR1, HSP90AB1, and GSK3B were the core targets, whereas isolariciresinol, cubebin, corypalmine, (-)-8-oxocanadine, and (+)-N-methylcoclaurine were the most active compounds of F. tinctoria with DM potential. GO functional enrichment analysis revealed 483 biological processes, 485 cellular components, and 463 molecular functions. REACTOME pathway enrichment analysis yielded 463 significantly enriched signaling pathways. Of these pathways, the cytokine signaling in the immune system pathway may play a key role in treating DM. The results of molecular docking analysis showed that the core targets of DM, such as 5gnk, 3o0i, 6psj, 5ucj, and 1q5k, bind stably to the analyzed bioactive compounds of F. tinctoria.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Conclusions: &lt;/strong&gt;This study provides significant insights into the potential mechanism of F. tinctoria in treating DM. The main active compounds of F. tinctoria were found to interact with the core targets (EGFR, HSP90AA1, ESR1, HSP90AB1, and GSK3B) through the cytokine signaling pathway in the immune system, suggesting a potential therapeutic pathway for DM. However, it is essential to note that these findings are preliminary, and further research is necessary to validate them. Those research studies could involve in vitro and in vivo studies to confirm the bioactivity of the identified compounds and their interactions with the core targets. When the findings are confirmed, they could have significant clinical implications, potentially leading to develop","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"912-933"},"PeriodicalIF":3.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142626238","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}