Phytochemical Analysis最新文献

{"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}

{"title":"At-Line LC-QTOF-ESI-MS/MS Fractionation of Impatiens balsamina Linn. Coupled With a Simple DPPH for Rapid Identification and Guided Isolation of Antioxidant.","authors":"Jukkarin Srivilai, Nitra Nuengchamnong, Nantaka Khorana, Nakuntwalai Wisidsri, Suradwadee Thungmungmee, Patteera Aoonboontum, Krittanon Sasea, Piyakaset Suksathan, Tammanoon Rungsang, Kornkanok Ingkaninan, Lapatrada Mungmai","doi":"10.1002/pca.3461","DOIUrl":"10.1002/pca.3461","url":null,"abstract":"<p><strong>Introduction: </strong>Reactive oxygen species (ROS) and ultraviolet (UV) light are significant factors to impair skin disorders. Impatiens balsamina Linn. (IB), a traditional Chinese and Thai herbal medicine, has long been used to treat skin and nail diseases, potentially due to its radical-scavenging properties. However, specific antioxidant compounds in IB have not been well defined.</p><p><strong>Objective: </strong>This work aims to rapidly identify, target, and isolate antioxidant biomarkers in IB using at-line LC-ESI-QTOF-(MS/MS) coupled with a simple DPPH assay and comprehensively investigate the antioxidant activities of IB extract and isolated biomarker.</p><p><strong>Methodology: </strong>Following liquid chromatography (LC), the eluent of IB extract was split into two streams (9:1 ratio). The majority was fractionated for DPPH assay in 96-well plates, whereas 10% underwent chemical identification using ESI-QTOF-MS. Antioxidants in IB were identified, targeted, and promptly isolated through transfer from analytical LC to preparative HPLC. IB and the isolated biomarkers were evaluated for antioxidant effects using various antiradical assays and in suppressing ROS induced by UV in skin cells, keratinocytes, and fibroblasts.</p><p><strong>Results: </strong>Thirty-one chemical constituents were identified, with four tentatively identified as potent antioxidants. Kaempferol emerged as a potential antioxidant biomarker in IB, exhibiting superior antioxidant activity in various in vitro assays compared with positive controls. Both IB extract and kaempferol effectively reduced UVB-induced ROS in skin cells.</p><p><strong>Conclusion: </strong>This study represents the first comprehensive identification of antioxidants and chemical constituents in IB, pinpointing kaempferol as a key antioxidant biomarker. Its rapid identification using at-line techniques holds promise for advancing bioactive compound discovery in herbal medicine.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"704-717"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142522597","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":"Absolute Quantification of Phenylbutanoids in Zingiber cassumunar Roxb. Rhizome by Quantitative ¹H NMR.","authors":"Boonwiset Seaho, Chatkamon Lekwongphaiboon, Ngampuk Tayana, Wichayasith Inthakusol, Sumet Kongkiatpaiboon, Wiratchanee Mahavorasirikul, Saisuree Prateeptongkum, Nongnaphat Duangdee","doi":"10.1002/pca.3475","DOIUrl":"10.1002/pca.3475","url":null,"abstract":"<p><strong>Introduction: </strong>Quantitative determination of pharmacologically active constituents in medicinal plants is critical for quality control. Due to the chemical complexity of the crude plant extracts, the presence of interfering compounds is often problematic for the unambiguous quantitation of the designed bioactive compounds. Considering the method of quantification, quantitative NMR spectroscopy (qNMR) has gained substantial popularity as a powerful and effective technique for both qualitative and quantitative analyses of natural products.</p><p><strong>Objective: </strong>The aim of this study is to develop a quantitative NMR method for quantifying the bioactive phenylbutanoids in Zingiber cassumunar rhizome crude extract.</p><p><strong>Methods: </strong>Quantitative ¹H NMR (qHNMR) measurements were performed on a 600 MHz NMR spectrometer using an internal standard for the determination of the absolute quantities of four phenylbutanoids in Z. cassumunar rhizome crude extract.</p><p><strong>Results: </strong>The direct quantification of four characteristic phenylbutanoids, i.e., (E)-1-(3',4'-dimethoxyphenyl)butadiene (DMPBD), (E)-1-(2',4',5'-trimethoxyphenyl)butadiene (TMPBD), (E)-4-(3',4'-dimethoxyphenyl)but-3-en-1-ol, and (E)-4-(3',4'-dimethoxyphenyl)but-3-en-1-yl acetate, in crude extract by qHNMR using an internal standard was achieved, with high specificity and sensitivity. The selected ¹H NMR signals could unambiguously be assigned and did not overlap with other resonances, including the highly similar compounds DMPBD and TMPBD. The method is linear in the concentration range of 0.70-14.52 mg/mL, with a limit of quantification of 0.46-0.68 mg/mL. The RSD values of intraday and interday precisions are in the range of 0.23%-0.74% and 0.29%-0.52%, respectively. The average recoveries are 99.54%-100.18%.</p><p><strong>Conclusions: </strong>A rapid, accurate, and precise method using ¹H NMR for the simultaneous quantitation of four phenylbutanoids in the crude extract of Z. cassumunar rhizome was developed and validated.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"876-883"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142576518","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 Inhibitors of α-Amylase in Polygala Radix Based on an Online Targeted Detection System and Molecular Docking.","authors":"Zenghu Su, Hongbo Xu, Shizhong Chen, Shuming Li, Jingyu Weng, Yuangui Yang","doi":"10.1002/pca.3465","DOIUrl":"10.1002/pca.3465","url":null,"abstract":"<p><strong>Introduction: </strong>Targeted screening of inhibitors of key enzymes in the progression of diabetes from natural products is one of the effective methods for the treatment of diabetes. Polygala has been proved to reduce glucose levels; however, the bioactive compounds in Polygalae Radix (PR) that have anti-diabetic properties are unknown.</p><p><strong>Objective: </strong>The purpose of this study was to explore the material basis of the anti-diabetic effect of PR by inhibiting α-amylase through an online detection system and molecular docking.</p><p><strong>Methods: </strong>An online analysis platform was established and optimized for the screening of potent enzyme inhibitors from complex mixtures based on ultra-performance liquid chromatography-photodiode array-quadrupole-time-of-flight-mass spectrometry-α-amylase-fluorescence detector (UHPLC-PDA-Q-TOF-MSⁿ-α-amylase-FLD) detection system and molecular docking, which could efficiently separate extracts, quickly detect α-amylase inhibitors, and determine their structures. Molecular docking confirms the inhibition of these compounds. The molecular interaction between α-amylase and the active compound was evaluated.</p><p><strong>Results: </strong>Among the 101 compounds identified, 28 compounds had a strong inhibitory effect on α-amylase. Molecular docking screening confirmed the inhibition of these compounds and evaluated the molecular interactions between α-amylase and 30 active compounds, which strongly supported the experimental results. Among the evaluated compounds, onjisaponin R (83) and polygalaxanthone III (11) have the strongest inhibitory activity to α-amylase (the binding energies were -9.639 and -8.972 kcal/mol, respectively) and are potential lead compounds against diabetes.</p><p><strong>Conclusion: </strong>This study proved the feasibility of using the existing platform to screen the active ingredients in PR extract, and provided a practical method for the rapid screening of potential anti-diabetic active ingredients in traditional Chinese medicine.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"759-775"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142623482","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-MS/MS and chemometrics analyses reveal chemical profile and anti-inflammatory activity of Bienertia cycloptera Bunge fractions.","authors":"Nahla S El-Gazzar, Eman Shawky, Doaa A Ghareeb, Fatma A A Mahmoud, Dina A Selim","doi":"10.1002/pca.3454","DOIUrl":"10.1002/pca.3454","url":null,"abstract":"<p><strong>Introduction: </strong>Bienertia cycloptera is a species belonging to the Chenopodiaceae family. According to earlier reports, a unique research study on the phytochemistry and biological analysis of that species was conducted.</p><p><strong>Objective: </strong>This study presents an integrated metabolomics investigation combined with multivariate analysis of various extractive fractions of B. cycloptera aerial parts. This study is the first attempt to explore the anti-inflammatory metabolites from B. cycloptera, showing its significance as a valuable traditional medicine.</p><p><strong>Methodology: </strong>By comparing retention times, quasi-molecular ions, and MS/MS fragment ions with databases and literature references, metabolite annotation was accomplished using ultra performance liquid chromatography (UPLC)/triple quadrupole mass spectrometry (MS). Moreover, the effects of the studied samples on the gene expression of the four pro-inflammatory cytokines (IL-1β, IL-6, TNF-α, and INF-γ) using polymerase chain reaction (PCR) and comparing their results by those caused by piroxicam were tested to determine their anti-inflammatory efficacy.</p><p><strong>Results: </strong>Chemical profiling revealed diverse metabolites, with 62 chromatographic peaks identified across various chemical classes. UPLC-MS/MS of different B. cycloptera fractions unveiled distinct chemical profiles. Results showed distinct chemical compositions in each fraction, with petroleum ether fraction enriched in sterols and fatty acids; methylene chloride fraction in alkaloids, sterols, and cardenolides; ethyl acetate fraction in alkaloids, flavonoids, cardenolides, and phenolic acids; and n-butanol fraction in flavonoids, alkaloids, and phenolic acids. Multivariate data analysis illustrated clustering patterns among petroleum ether, methylene chloride, ethyl acetate, and n-butanol fractions. OPLS-DA models were constructed to discern inter-class differences, identifying discriminatory metabolites. In vitro cytotoxicity and anti-inflammatory assays demonstrated the safety and efficacy of B. cycloptera fractions, with significant downregulation of pro-inflammatory markers. Further analysis revealed specific metabolites associated with anti-inflammatory effects, such as p-hydroxybenzoic acid, vanillic acid, tachioside, ferulic acid, staphylionoside D, humilixanthin, bergaptol, vulgaxanthin I, and portulacaxanthin III.</p><p><strong>Conclusion: </strong>The findings of this study provide valuable insights into the chemical composition and bioactivity of B. cycloptera fractions, suggesting their potential as therapeutic agents and warranting further investigation.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"603-617"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142293193","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 step-by-step progressive strategy exploring whole metabolic profiles in vivo for Polygalae Radix with/without licorice.","authors":"Tiantian Zhao, Ningning Zhao, Junpeng Xing, Zhong Zheng, Zhiqiang Liu, Shu Liu","doi":"10.1002/pca.3452","DOIUrl":"10.1002/pca.3452","url":null,"abstract":"<p><strong>Introduction: </strong>Polygalae Radix (PR) is known to relieve toxicity and increase efficiency in various diseases after processing. However, there were few studies for aromatic carboxylic acids (ACAs) due to the limited detection, especially for the metabolites within m/z 100-2000.</p><p><strong>Objectives: </strong>This study aims to elucidate the whole metabolism of PR with/without licorice (LP), focusing on metabolites within m/z 100-2000 and pharmacodynamics in vivo.</p><p><strong>Material and methods: </strong>This study was established by the combination of multidimensional ultra-high performance liquid chromatography coupled with a mass spectrometer (UPLC-MS) technology with protein sedimentation method to analyze metabolites in plasma, brain, colon, and stomach contents. Quantitative monitoring ACAs was enhanced with our novel stable isotope derivatization (SILD) technique. And then the pharmacokinetics (PK) study of relatively large metabolites was carried out. A targeted network pharmacology approach was established to avoid false positive results, mapping interactions relevant to Alzheimer's disease (AD), and other conditions.</p><p><strong>Results: </strong>The 85 polygala metabolites were qualitatively analyzed in plasma, brain, colon, and stomach contents. The 11 types of relatively large metabolites and 8 types of ACAs were quantitatively monitored. Among them, nine types of relatively large metabolites were assessed through PK studies. In targeted network pharmacology, it highlighted the significance of small molecular metabolites, including ACAs et al, which were frequently overlooked. LP may play a more key role mainly through neural active ligand-receptor interaction, AD, and pertussis pathways. These findings have outlined a step-by-step strategy for in-depth research in vivo, laying a foundation for further verification of biological function.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"579-591"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142293191","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 thrombin inhibitors from Yangxinshi tablets by online capillary electrophoresis-based immobilized enzyme microreactor and molecular docking.","authors":"Wenping Liu, Rui Zhou, Jiake Wen, Jin Li, Kunze Du, Jun He, Yaqi Yao, Yanxu Chang","doi":"10.1002/pca.3447","DOIUrl":"10.1002/pca.3447","url":null,"abstract":"<p><strong>Introduction: </strong>Yangxinshi tablet (YXST) is a effective traditional Chinese medicine in treating cardiovascular diseases such as heart failure and myocardial infarction.</p><p><strong>Objectives: </strong>This study aims to develop a method for screening thrombin inhibitors from YXST using an online immobilized enzyme microreactor (IMER) based on capillary electrophoresis (CE).</p><p><strong>Materials and methods: </strong>Thrombin (THR) was immobilized on the capillary's inner wall using polydopamine (PDA). The chromogenic substrate S-2238 was employed to assess thrombin (THR) activity and kinetic parameters. The stability and repeatability of the constructed thrombin-immobilized enzyme microreactor (THR-IMER) were evaluated over 40 runs, maintaining 85% of initial activity. The Michaelis-Menten constant (K_m) for THR was determined to be 11.98 mM. The half-maximal inhibitory concentration (IC₅₀) and inhibition constant (K_i) for argatroban on THR were calculated. Ten compounds in YXST were screened for THR inhibitory potency using the THR-IMER.</p><p><strong>Results: </strong>Salvianolic acid B and caffeic acid were identified as potential THR inhibitors in YXST, with inhibition rates at 200 μg/mL of 55.06 ± 6.70% and 31.88 ± 4.79%, respectively, aligning with microplate reader assay results. Molecular docking analysis confirmed their interactions with key THR residues, verifying their inhibitory activity.</p><p><strong>Conclusion: </strong>The CE-based THR-IMER method was successfully developed for screening thrombin inhibitors from YXST, offering a reliable approach for identifying potential therapeutic compounds.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"520-528"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142293192","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 Machine Learning-Based Approach for the Prediction of Anticoagulant Activity of Hypericum perforatum L. and Evaluation of Compound Activity.","authors":"Zhiyong Zhang, Wennan Nie, Yijing Zhang, Mulan He, Cunhao Li, Shule Zhang, Wenlong Li","doi":"10.1002/pca.3468","DOIUrl":"10.1002/pca.3468","url":null,"abstract":"<p><strong>Introduction: </strong>Hypericum perforatum L. (HPL) is extensively researched domestically and internationally as a medicinal plant. However, no reports of studies related to the anticoagulant activity of HPL have been retrieved. The specific bioactive components are unknown.</p><p><strong>Objective: </strong>The aim of this study was to develop a machine learning (ML) method for rapid prediction of anticoagulant activity in HPL and evaluation of compound activity.</p><p><strong>Materials and methods: </strong>First, an in vitro anticoagulant activity assay was developed for the determination of the bioactivity of various medicinal parts of HPL. Then, the peak areas of compounds in HPL were integrated using UPLC-Q-TOF-MS analysis. Subsequently, nine independent ML methods and two ensemble learning methods have been established to predict the anticoagulant activity of HPL and to evaluate the contribution of compounds. Feature importance scores were used for models visualization.</p><p><strong>Results: </strong>A total of 24 compounds were shown to exhibited superior anticoagulant activity. Molecular docking experiments likewise confirmed this result. The results show that the branches of HPL have excellent anticoagulant activity, which has been previously overlooked. The established ML model demonstrated good performance in the prediction of the activity of HPL.</p><p><strong>Conclusion: </strong>The results were accurate and reliable, which significantly improved the efficiency of active compounds screening, and further exploration in this area is warranted.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"793-804"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142649078","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":"An Integrative Strategy for Discriminating Quality Markers of Tibetan Medicine Chebulae Fructus Based on Multidimensional Feature Network.","authors":"Qian-Qian Li, Juan Chen","doi":"10.1002/pca.3463","DOIUrl":"10.1002/pca.3463","url":null,"abstract":"<p><p>Chebulae Fructus (TCF) is a traditional Chinese medicine and Tibetan medicine with high medicinal value, but its quality control indicators still need clarification. In this study, a strategy was proposed to specify the quality markers (Q-markers) of TCF by constructing a multidimensional feature network that includes dimensions of effectiveness, content, traceability, and specificity. Network pharmacology analysis was performed to validate the effectiveness of the chemical constituents in TCF through creating a TCF-component-disease-target-pathway network. By combining fingerprints analysis with UPLC-QTOF-MS, 17 differential components were identified among 19 batches of TCF samples. Serum pharmacochemical analysis on rats identified seven prototype components absorbed into the blood. The scores for the four dimensions were calculated using these identified components as candidates, and a multidimensional feature network based on the \"spider-web\" model was constructed. Ultimately, chebulinic acid, ellagic acid, chebulagic acid, methyl gallate, gallic acid, chebulic acid, and trigalloylglucose were clarified as Q-markers of TCF. These Q-markers screened out in this study are closely linked to the efficacy of TCF and can serve as indicator components for quality control of TCF.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"732-743"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142626231","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}