Metabolites
·
2026
·Vol. 16
·期 4
·226
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IF 4.5
Ziqin Zhang,Sheng Kang,Mi Chen,Mudan Sang,Bingxin Lv,Yaao Pan,Zhenyu Chang
Although the genus Rhododendron is globally distributed and rich in bioactive constituents, the metabolomic landscapes of most species remain unexplored, hampering elucidation of their adaptive strategies and pharmaceutical potential. Objectives: This study sought to construct comprehensive metabolic atlases of four representative yet understudied Rhododendron species—R. triflorum,R. faucium,R. nivale, andR. strigillosum—and to quantify inter-specific metabolic divergence by UPLC-MS/MS-based, widely targeted metabolomics. Methods: The petals of four Rhododendron species were freeze-dried, pulverised, and extracted with 70% methanol (containing an internal standard). Metabolites were separated on an SB-C18 column (2.1 × 100 mm, 1.8 µm) using a 0–95% acetonitrile gradient (flow rate 0.35 mL min−1, 40 °C) and analysed by tandem mass spectrometry. Reliable quantification was ensured by molecular weight database matching, ion source standardisation, and quality control (QC), achieving a coefficient of variation (CV) < 15%. Principal component analysis (PCA) and optimised partial least squares discriminant analysis (OPLS-DA) were performed on standardised data with unit variance. Results: A total of 3705 metabolites were confidently identified, dominated by flavonoids (870), terpenoids (572), phenolic acids (394), and amino-acid derivatives (332). PCA and OPLS-DA models revealed clear species-specific clustering (R2Y ≥ 0.98, Q2≥ 0.95; permutation testp< 0.01). Comparative analysis yielded 1495 significantly differential metabolites;R. triflorumexhibited the highest cumulative abundance, followed byR. faucium,R. nivale, andR. strigillosum.KEGG enrichment highlighted “metabolic pathways” as the most significantly over-represented, together with flavonoid biosynthesis, phenylpropanoid metabolism, and terpenoid backbone biosynthesis. Conclusions: The study delivers the first high-coverage metabolomic reference for four neglected Rhododendron species, evidencing profound inter-specific metabolic differentiation centred on flavonoids, terpenoids, and phenolic acids. The data provide a robust foundation for understanding molecular adaptation to alpine environments and for accelerating targeted drug discovery from Rhododendron resources.
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Analytical Methods
·
2025
·
IF 2.6
Rongting Zhuo,Rong Bao,Yanzhong Fan,Qi Lin,yan yang
Residues of pharmaceuticals and personal care products (PPCPs) in drinking water pose significant public health risks. To assess these residues in water, this study developed a solid-phase extraction combined with ultra-performance liquid chromatography-tandem mass spectrometry method (SPE-UPLC-MS/MS) for the simultaneous quantitative determination of 98 PPCP residues in drinking water. By optimizing the pretreatment method and analysis conditions, the method exhibits excellent linearity, with all PPCPs showing correlation coefficients (R²) greater than 0.99 within the concentration range of 0-100 μg/L. Recovery rates ranged from 60.7% to 119.0%, and the relative standard deviations (RSDs) below 20%. The limits of detection (LODs) were between 0.034 and 4.001 ng/L. Residues such as amisupride and 1,7-dimethylxanthine were detected in water samples. This method is simple, sensitive, and suitable for high-throughput detection of trace PPCPs in drinking water, providing reliable technical support for water quality monitoring.
研究领域:
环境科学
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分析化学
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Thoracic Cancer
·
2023
·Vol. 14
·期 14
·1276-1285
·
IF 2.9
Shuanghu Wang,Mengming Xia,Yu Wang,Zebei Lu,Peiwu Geng,Dapeng Dai,Yunfang Zhou,Qingjun Wu
Background As a pan-HER tyrosine kinase inhibitor with a promising application prospect, poziotinib is likely to be coadministered with Schisandrins in clinical treatment due to its anticancer activities. Methods Eighteen Sprague–Dawley rats were randomly divided into three groups: Schisandrin A group and Schisandrin B group (20 mg/kg daily for 1 week), and control group (vehicle). On day 8, poziotinib (2 mg/kg) was administered by oral gavage 30 min later. An in vitro study was developed to identify the possible mechanisms of Schisandrins on poziotinib metabolism. All analytes were detected by UPLC/MS–MS, and molecular docking was performed by AutoDock Tools. Results When rats were preadministered with Schisandrin A, AUC (0−∞) and Cmax of poziotinib were obviously increased by 0.79- and 1.17-fold, whereas the Vz/F and CLz/F values were dramatically decreased. The results in Schisandrin B group presented similarly. Both Schisandrin A and Schisandrin B were mixed inhibitors of poziotinib in RLMs, and Schisandrin B showed stronger inhibitory activity with IC 50 values of 2.55 μM for M1 and 6.97 μM for M2. Molecular docking analysis demonstrated that Schisandrin A and Schisandrin B exhibited a strong binding ability towards CYP2D6 as compared to CYP3A4. Conclusion All results provided the direct evidence of the pharmacokinetic drug–drug interactions (DDIs) between Schisandrin and poziotinib. Thus, particular attention should be paid when poziotinib is taken together with Schisandrins in clinical practice.
研究领域:
药理学
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医学
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分析化学
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BIOMEDICAL CHROMATOGRAPHY
·
2022
·Vol. 37
·期 2
·e5536
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IF 1.911
Qi Dong,Na Hu,Huilan Yue,Honglun Wang,Yue Wei
α -glucosidase inhibitors (AGIs) are widely used for the treatment of type 2 diabetes, but their side effects have made it to develop novel and alternative AGIs immediately. In this study, the extract of Hypericum perforatum L. (HPE) has been confirmed to have α -glucosidase inhibitory activity in vitro and in vivo. Seven active compounds, rutin, hyperoside, isoquercitrin, avicularin, quercitrin, quercetin, and biapigenin, were screened based on a bio-affinity chromatography column with α -glucosidase enzyme-conjugated solid phase and UPLC/MS, which exhibited excellent α -glycosidase inhibitory effects by the determined IC 50 values. The mechanism of α -glycosidase inhibitory activity of biapigenin was studied for the first time. The results showed that biapigenin was a high-potential, reversible, and mixed enzyme inhibitor. Analysis by molecular docking further revealed that hydrophobic interactions were generated by interactions between biapigenin and amino acid residues LYS156, PHE303, PHE314, and LEU313. In addition, hydrogen bonding occurred between biapigenin and α -glucosidase amino acid residues ASP307, SER241, and LYS156. This research identified that biapigenin could be a novel AGI and further applied to the development of potential anti-diabetic drugs. Furthermore, our studies established a rapid in vitro screening method for AGIs from plants.
研究领域:
药理学
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生物化学
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分析化学
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药物化学
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FOOD RESEARCH INTERNATIONAL
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2024
·
IF 7
Chang Zhou,Yi-fan Hu,Yan Zhang,Cheng-hao Wang,Xue-jing Liao,Fa-feng Cheng,Yan-yan Jiang
Prunella vulgaris L. (P. vulgaris) has great application value and development prospects in improving sleep. In this study, we continued to evaluate the sleep-improvement function and mechanism of P. vulgaris from both chemical characterization and function based on sleep-improvement functional ingredients, rosmarinic acid and salviaflaside, screened out in the previous stage as the index components. The chemical constituents of P. vulgaris and its phenolic acid fraction were characterized by the UPLC-MS n technology. The quality of the sleep-improvement phenolic acid fraction of P. vulgaris was scientifically evaluated by fingerprints combined with quantitative analysis of rosmarinic acid and salviaflaside. The function of phenolic acid parts of P. vulgaris in improving sleep was verified by different insomnia models including the PCPA-induced insomnia model and surface platform sleep deprivation model. HE staining was used to observe the effect of P. vulgaris on the morphology of nerve cells in different brain regions. In vivo experiments and molecular docking explored the sedative-hypnotic effects of functional ingredients of P. vulgaris . All these results investigated the material basis and mechanism of P. vulgaris to improve sleep from multiple perspectives, which contribute to providing a basis for the development of functional food to improve sleep.
研究领域:
药理学
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化学
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神经科学
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JOURNAL OF ETHNOPHARMACOLOGY
·
2023
·
IF 5.4
Wenxin Wang,Yinting Yu,Huixian Chen,Peijun Sun,Lujie Lu,Shuwei Yan,Xunhong Liu,Tulin Lu,Weidong Li,Jining Liu,Lihong Chen
Ethnopharmacological relevance Honey-processed licorice (HPL) is the roasted product of licorice. It is recorded in the “Shang Han Lun” that licorice has better protection on heart after honey-processed. However, researches regarding its protective effect on the heart and the distribution of HPL in vivo are still limited. Aim of the study To evaluate the cardio-protection of HPL and explore the law of ten main components distribution in vivo under physiological and pathological conditions for an attempt to clarify the pharmacological substance basis of HPL in treating arrhythmia . Materials and methods The adult zebrafish arrhythmia model was established by doxorubicin (DOX). Electrocardiogram (ECG) was used to detect the heart rate changes of zebrafish. SOD and MDA assays were used to evaluate oxidative stress levels in the myocardium. HE staining was used to observe the morphological change of myocardial tissues after HPL treatment. The UPLC-MS/MS was adapted to detect the content of ten main components of HPL in heart, liver, intestine, and brain under normal and heart injury conditions. Results Heart rate of zebrafish was decreased, the SOD activity was attenuated and MDA content was increased in myocardium after administration of DOX. Moreover, tissue vacuolation and inflammatory infiltration were detected in zebrafish myocardium induced by DOX. HPL could ameliorate heart injury and bradycardia induced by DOX to a certain extent by increasing SOD activity and reducing MDA content. In addition, the study of tissue distribution revealed that the content of liquiritin , isoliquiritin, and isoliquiritigenin in the heart was higher in the presence of arrhythmias than those in the normal condition. Under pathological conditions, the heart highly exposed to these three components could elicit anti-arrhythmic effects by regulating immunity and oxidation. Conclusion These findings indicate that the HPL is protective against heart injury induced by DOX, and its effect is associated with the alleviation of oxidative stress and tissue injury. And the cardioprotective effect of HPL under pathological conditions may be related to the high distribution of liquiritin, isoliquiritin, and isoliquiritigenin in heart tissue. This study provides an experimental basis for the cardioprotective effects and tissue distribution of HPL.
研究领域:
药理学
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心脏病学
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民族药理学
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斑马鱼模型
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氧化应激
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组织病理学
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组织分布
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JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE
·
2023
·
IF 4.1
Kai Huang,Qingyu Wang,Hongdong Song,Hongwei Cao,Xiao Guan
Background Satiety hormone cholecystokinin (CCK) plays an important role in food intake inhibition. Its secretion is regulated by dietary components. The search for bioactive compounds that induce CCK secretion is currently an active area of research. The objective of this study was to evaluate the ability of highland barley protein digest (HBPD) to stimulate CCK secretion in vitro and in vivo and identify the responsible peptide sequences. Results HBPD was prepared by in vitro gastrointestinal digestion model. The peptides with < 1000 Da in HBPD accounted for 82%. HBPD was rich in essential amino acids Leu, Phe and Val, but lack in sulfur amino acids Met and Cys. HBPD treatment with a concentration of 5 mg/mL significantly stimulated CCK secretion from enteroendocrine STC-1 cells ( P < 0.05). Moreover, oral gavage with HBPD in mice significantly increased plasma CCK level. Chromatographic separation was performed to isolate peptide fractions involved in CCK secretion and peptide sequence was determined by UPLC-MS/MS. Two novel cholecystokinin-releasing peptides PDLP and YRIVPL were pointed out for their outstanding CCK secretagogue activity. Conclusion This study demonstrated for the first time that HBPD had an ability to stimulate CCK secretion in vitro and in vivo and determined the bioactive peptides exerting CCK secretagogue activity in HBPD. This article is protected by copyright. All rights reserved.
研究领域:
营养学
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生物化学
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胃肠病学
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Sustainable Chemistry and Pharmacy
·
2022
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IF 5.464
Xianqiang Chen,Xinyu Chu,Xue Li,Fuliang Cao,Qirong Guo,Jiahong Wang
In this study, a novel method for extraction saponins from Xanthoceras sorbifolium Bunge leaves (XLs) was developed using ultrasonic-assisted ionic liquid combined with in situ alkaline aqueous biphasic systems (UAE-IL-AABS). UAE-IL was firstly used to extract saponins from XLs, followed by removal of the phenolic impurities using in situ IL-AABS. A Box-Behnken Design (BBD) was used to analyze the [C 4 MIM]BF 4 concentration, time, liquid/solid ratio, and power on the saponins yield. Under the optimal conditions with [C 4 MIM]BF 4 concentration 2.3 M, time 19.9 min, liquid/solid ratio 24.9:1 (mL/g), and power 165 W, the saponins yield was 8.17%, which was 11.01% higher than ultrasonic assisted ethanol extraction method. The major compounds in UAE-IL were also identified using UPLC-MS/MS. Moreover, the optimized conditions of IL-AABS with recovery rate of saponins was 96.70%. Finally, a low extraction time, and favorable impurities removal efficiency and recyclability suggested UAE-IL-AABS is greener for production in the food, medicine, and chemical industry.
研究领域:
化学工程
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药学
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食品科学
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分析化学
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FOOD CHEMISTRY
·
2021
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IF 7.514
Minglong Wang,Haolin Zhang,Lunzhao Yi,Petra Högger,Randolph Arroo,Vivek K. Bajpai,Miguel-Angel Prieto,Jesus Simal-Gandara,Shengpeng Wang,Hui Cao
Though the instability of polyphenols in cell culture experiment has been investigated previously, the underlying mechanism is not completely clear yet. Therefore, in this study, the stability of epigallocatechin gallate (EGCG) in cell culture medium DMEM was investigated at 4 °C and 37 °C via UPLC-MS-MS analysis followed by determination of the antioxidant capacity of EGCG. EGCG was instable in DMEM and formed various degradation products derived from its dimer with increasing incubation time with many isomers being formed at both temperatures. The dimer products were more stable at 4 °C than at 37 °C. The structure and formation mechanism of five products were analyzed with four unidentified. Ascorbic acid significantly improved the stability of EGCG by protecting EGCG from auto-oxidation in DMEM, particularly at 4 °C. The antioxidative activity of EGCG in DMEM was determined by DPPH, ABTS and FRAP assay. The antioxidative properties of EGCG continuously decreased over 8 h in DMEM, which was consistent with its course of degradation.
研究领域:
药理学
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生物化学
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细胞生物学
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JOURNAL OF FOOD COMPOSITION AND ANALYSIS
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2025
·
IF 4.6
Qiao Yan,Pingping Zhang,Menglin Wang,Ling Ma,Ke Wang,Kaoqi Lian
This study aimed to synthesize a novel magnetic covalent organic framework (COF)-based material and establish an efficient magnetic solid-phase extraction (MSPE) method for the determination of benzimidazoles (BZDs) in honey. Given the abundant nitrogen atoms in BZDs, the target material (Fe₃O₄@SiO₂@MPA-TAPT-COF) was designed with Fe₃O₄ as the magnetic core and a COF shell polymerized from 5-bromobenzene-1,3-dicarbaldehyde (MPA) and 4,4',4''-(1,3,5-triazine-2,4,6-triyl) trianiline (TAPT). The synthesized Fe₃O₄@SiO₂@MPA-TAPT-COF exhibited considerable specific surface area, good magnetic responsiveness, and excellent reusability. An MSPE method using Fe₃O₄@SiO₂@MPA-TAPT-COF as the adsorbent was developed for the purification of BZDs in honey, followed by quantification via ultra-performance liquid chromatography–tandem mass spectrometry (UPLC-MS/MS). This method featured simple operation, high sensitivity, and good efficiency. Under optimized MSPE conditions, It showed good linearity for 17 BZDs in the concentration range of 0.2–100 μg/L, with correlation coefficients (R²) ≥ 0.9991. The limits of detection (LODs) for BZDs in honey were as low as 0.009–0.342 μg/kg. For spiked honey samples, the recoveries of the 17 target BZDs ranged from 61.44 % to 118.90 %.These results confirm that Fe₃O₄@SiO₂@MPA-TAPT-COF is a promising adsorbent for sample pretreatment, and the developed method provides a reliable tool for the sensitive and efficient analysis of BZDs in honey.
研究领域:
分析化学
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食品安全
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环境科学
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材料科学
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INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
·
2026
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IF 8.7
Jie Bai,Yongchun Huang,Yuling Zhao,Lirong Zhang,Fuli Zhu,Yixizhuoma,Yuxin Weng,Shoude Zhang
The structural characterization of polysaccharides requires precise determination of their monosaccharide composition, including the differentiation of D- and L-configurations. Current analytical methods can identify monosaccharide types but often fail to distinguish between enantiomeric configurations, posing a significant challenge for accurate polysaccharide structural elucidation. This study introduces a robust, accurate, and reproducible ultra-performance liquid chromatography-electrospray ionization-tandem mass spectrometry (UPLC-ESI-MS/MS) method to address this limitation. By utilizing ( S )-(−)-1-phenylethylamine (S-PEA) as a chiral derivatizing reagent, monosaccharide enantiomers are converted into diastereomers through the introduction of a new chiral center. This approach enables the simultaneous determination of D/L configurations for aldoses, amino sugars, alditols, and uronic acids, achieving excellent chromatographic baseline separation. Method validation demonstrated excellent linearity (R 2 > 0.9900) within the range of 2.5–160 μg/mL. The limits of detection (LOD) and quantification (LOQ) ranged from 0.04 to 0.11 μg/mL and 0.13–0.35 μg/mL, respectively, indicating high sensitivity. Accuracy was confirmed with recovery rates between 97.23% and 100.67%, while intra- and inter-day precision RSDs were below 3.54%. The method was successfully applied to characterize the monosaccharide composition of six plant-derived polysaccharides, demonstrating its efficacy in identifying both structural types and absolute configurations. These findings establish the proposed method as a valuable tool for advancing the comprehensive structural analysis of polysaccharides.
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JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART B-PESTICIDES FOOD CONTAMINANTS AND AGRICULTURAL WASTES
·
2026
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IF 2
Liwen Zhang,Yunyu Tang,Jiaqi Xu,Bo Zhan,Qi Sun,Wei Mu,Jin Lin
A 25% penconazole-bupirimate microemulsion was applied three times at 7-day intervals at a rate of 300 mL/ha (equivalent to 75 g a.i. ha−1) under field conditions. Residues of penconazole, bupirimate and its metabolite ethirimol in grapes were determined using ultra-high performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) following QuEChERS extraction. Mean recoveries ranged from 92.4% to 95.3% for penconazole, 91.9% to 98.5% for bupirimate, and 89.1% to 90.5% for ethirimol, with relative standard deviations (RSDs) of 1.3-2.2%, 0.95-2.0% and 0.65-3.8%, respectively. The Limits of Quantification (LOQs) for all pesticides were 0.01 mg/kg, meeting the detection requirements. The half-lives of penconazole and bupirimate in grapes were 4.6-7.5 days and 3.5-6.7 days, respectively. The dissipation of ethirimol could not be described using first-order kinetics. At 14 d post-final spray, penconazole residues ranged from < 0.01 to 0.12 mg/kg, bupirimate from < 0.01 to 0.18 mg/kg, and ethirimol from 0.015 to 0.22 mg/kg. The chronic dietary risk assessment suggested that the long-term dietary intake risk of target pesticide residues was within the acceptable threshold under the assumptions adopted in this evaluation. Notably, the RQ value of ethirimol was relatively close to the critical limit, and no national MRL for ethirimol in grape has been established in China to date.
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