BIOMEDICAL CHROMATOGRAPHY
·
2019
·Vol. 33
·期 9
·e4568
·
IF 1.748
Liping Zhou,Hexiang Liu,Zhongyong Xu,Su Guan,Lei Zhang
Febuxostat is a novel nonpurine type of highly selective xanthine oxidoreductase inhibitor. A rapid and sensitive ultra-high-performance liquid chromatography–quadrupole time-of-flight mass spectrometry method for simultaneous separation and determination of febuxostat and its metabolites in rat serum and urine was developed at various time points after oral administration to the rats. The febuxostat metabolites were predicted by biotransformation software and transformed to a personal compound database to quickly determine the possible metabolites from the MS1 data. The possibility of the MS/MS fragmentation was calculated by the Molecular Structure Correlator software. As a result, five phase I and two phase II metabolites in rat serum, and seven phase I and three phase II metabolites in rat urine were identified, of which four metabolites (M2, M5, M6, M7) have not been reported before. The metabolite toxicities are predicted, and the results are helpful for the design of new xanthine oxidoreductase inhibitors.
研究领域:
药理学
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分析化学
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毒理学
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DOI
PubMed
高影响因子
Journal of Radiation Research and Applied Sciences
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2024
·
IF 1.7
Siqinbilige Wu,Jingxian Gao,Yinzhabu Bai,Zhen Bai,Changxi Bai
Introduction Human constitution is closely linked to health and disease and serves as a basis for disease diagnosis. In this work, the urinary metabolomics of three basic traditional Mongolian medicine constitution (MMC) types were analyzed using ultra-high-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UHPLC-QTOF-MS) and nuclear magnetic resonance (NMR) techniques. Materials and methods 90 volunteers majoring in Mongolian medicine from a university during 2021.1–2023.1 were averagely grouped based on the characteristics of MMC using the Classification and Scoring Scale for Mongolian Medicine Constitution : Khii group, Shar group, and Badgan group. NMR technology was employed to determine the urinary metabolites of subjects in different groups. UHPLC-QTOF-MS technology was applied to identify differential metabolites in urine. Multivariate statistical analysis (MSA) including principal component analysis (PCA), partial least squares-discriminant analysis (PLS-DA), and orthogonal partial least squares-discriminant analysis (OPLS-DA) were adopted to analyze the impacts of urinary metabolites. Results the positive ion mode exhibited higher signal intensity with better separation efficiency. Accuracy of UHPLC-QTOF-MS and NMR in Mongolian urinary metabolites exceeded 99%. PCA demonstrated satisfactory clustering analysis results. Covered metabolic pathways encompassed tricarboxylic acid cycle (TCA), fatty acid beta-oxidation, as well as protein, nucleic acid, and amino acid metabolisms. Conclusion the three basic Mongolian constitutions may involve several small molecular metabolites (SMMs) like bile acids, carnitine, aromatic acids, amino acids, and small molecular carboxylic acids. When clinically diagnosing and treating diseases based on Mongolian constitution, constitutional factors should be considered.
研究领域:
医学
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代谢组学
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传统医学
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产品关联
DOI
高影响因子
FOOD RESEARCH INTERNATIONAL
·
2023
·
IF 8.1
Xiao-Li Yin,Zhi-Xin Peng,Yuan Pan,Yi Lv,Wanjun Long,Hui-Wen Gu,Haiyan Fu,Yuanbin She
Wine is a very popular alcoholic drink owing to its health benefits of antioxidant effects. However, profits-driven frauds of wine especially false declarations of variety frequently occurred in markets. In this work, an UHPLC-QTOF-MS-based untargeted metabolomics method was developed for metabolite profiling of 119 bottles of Chinese red wines from four varieties (Cabernet Sauvignon, Merlot, Cabernet Gernischt, and Pinot Noir). The metabolites of red wines from different varieties were assessed using orthogonal partial least-squares discriminant analysis (OPLS-DA) and analyzed using KEGG metabolic pathway analysis. Results showed that the differential compounds among different varieties of red wines are mainly flavonoids, phenols, indoles and amino acids. The KEGG metabolic pathway analysis showed that indoles metabolism and flavonoids metabolism are closely related to wine varieties. Based on the differential compounds, OPLS-DA models could identify external validation wine samples with a total correct rate of 90.9% in positive ionization mode and 100% in negative ionization mode. This study indicated that the developed untargeted metabolomics method based on UHPLC-QTOF-MS is a potential tool to identify the varieties of Chinese red wines.
研究领域:
食品科学
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分析化学
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代谢组学
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产品关联
DOI
PubMed
高影响因子
INTERNATIONAL JOURNAL OF FOOD MICROBIOLOGY
·
2024
·
IF 5
Gang Wang,Jia Kong,Tuo Leng,Weidong Zhang,Ting Chen,Xizhe Xu,Zhibing Huang,Jianhua Xie
Penicillium exopolysaccharide (EPS) inhibits galactose lectins and enhances immunity. However, EPS production is low and its synthesis mechanism remains unclear. Penicillium EF-2 strains with high EPS production were selected for this study, and Penicillium fermentation conditions were subsequently improved. The optimal culture conditions were 30 g/L lactose, 6 g/L yeast extract powder, 4 d seed age, 10 % inoculation amount, 3 d of secondary fermentation time, and the final EPS yield was 3.97 g/L. UHPLC-Q-TOF-MS/MS was used to explore the mechanism of EPS synthesis at the metabolic level. Optimal carbon source: lactose and optimal nitrogen source: yeast extract can provide precursors for EPS synthesis through related metabolic pathways. Moreover, regulating the energy, vitamin, and lipid metabolic pathways created favourable conditions for EPS synthesis and secretion. These findings explain the mechanism of EPS synthesis at the metabolic level and provide a theoretical basis for optimising and industrialising EPS production.
研究领域:
微生物学
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生物技术
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代谢组学
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生物化学
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产品关联
DOI
PubMed
高影响因子
FOOD CHEMISTRY
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2024
·
IF 8.5
Zhi-Xin Peng,Hui-Wen Gu,Yuan Pan,Yan Wang,Jun Yan,Wanjun Long,Haiyan Fu,Yuanbin She
In recent years, red wine drinking has become more popular in China owing to its antioxidant effects. However, the key antioxidant compounds and their action mechanisms of Chinese red wines are still unclear. Herein, the antioxidant activities and chemical compositions of 45 Chinese Cabernet Sauvignon red wine samples were determined using chemical antioxidant assays and an UHPLC-QTOF-MS-based untargeted metabolomics method. The key antioxidant compounds in red wines and potential action mechanisms were revealed by integrating network pharmacology and molecular docking approaches. Results showed that there are 8 key antioxidant compounds in the red wine samples. These compounds are involved in several metabolic pathways in the body, particularly PI3K/AKT. What's more, they bind to the core antioxidant targets through hydrogen bonding and hydrophobic interaction. Among them, myricetin, laricitrin, 2,3,8-tri- O -methylellagic acid and AKT1 have the highest binding energies. This study could provide the theoretical basis for further investigation of physiological activities and functions of Chinese red wines.
研究领域:
食品科学
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药理学
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生物化学
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分子生物学
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产品关联
DOI
PubMed
高影响因子
MICROCHEMICAL JOURNAL
·
2025
·
IF 5.1
Xinyue Lin,Luxi Zhou,Lingfang Chen,Qiyue Chen,Zhuming Jin,Peixi Zhu,Ni Yang
Houttuynia cordata Thunb. is a perennial herb with a distinct “fishy” flavour, commonly used in Asian cuisine and traditional medicine. To overcome the compound identification challenges in the composite formula of its mixture, a comprehensive two-dimensional ultra-high-performance liquid chromatography quadrupole time-of-flight mass spectrometry (2D UHPLC-QTOF-MS) method was developed and identified 293 chemical compounds. Given the herb’s strong anti-inflammatory properties, network pharmacology was employed to predict potential targets, revealing TNF, AKT1, MMP9, and PTGS2 as key theoretical targets for its anti-inflammatory effects. Molecular docking showed strong binding energies between these targets and the top 10 compounds (8,13-dihydroxy-9,11-octadecadienoic acid, neobaicalein, chrysin, apigenin, genistein, chrysoeriol, norwogonin, cirsiliol, luteolin and deoxyandrographolide), with genistein exhibiting the highest affinity for AKT1 (−10.4 kcal/mol). This innovative approach, combining advanced 2D UHPLC-QTOF-MS with network pharmacology, offers great potential for screening active components in herbs and their complex mixtures.
研究领域:
中药学
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分析化学
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药理学
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产品关联
DOI
高影响因子
AAPS PHARMSCITECH
·
2021
·Vol. 22
·期 1
·1-9
·
IF 3.246
Sun Xuechun,Zheng Xin,Tang Yan,Debrah Augustine Atta,Du Zhenxia
Biological activity and pharmacological efficacy of protein drugs may be affected by the compatibility between drug and packaging materials. The compatibility of rubber closures seal cap has become the focus of many studies due to its complicated formulation. Despite of the significance of the issue, currently, there is little available data about organic leachables in drugs which is also not comprehensive. Since the concentration of migrants in drug is usually low and the matrix is complicated, the establishment of overall profile of extractables is crucial for the characterization of leachables. Herein, the supercritical fluid extraction (SFE) method was used because of its great extraction capacity and efficiency for low to medium polar extractables in rubber stoppers. The SFE conditions were optimized by response surface methodology (RSM). Experimental results of the extract yield were close to the predicted values ( R 2 = 0.95). Then the extractables were qualitatively and quantitatively analyzed with ultrahigh performance liquid chromatography quadrupole time-of-flight mass spectrometry (UHPLC-QTOF MS). Finally, risk assessment was made by comparing predicted exposure with injection permitted daily exposure (pPDE) limit or threshold recommended by threshold of toxicological concern (TTC). The results showed that there are many extractables such as glyceride, fatty acids and derivatives, antioxidants, and degradation products. Among them degradation products were in the majority and content of 17 substances exceeded corresponding limits. Considering their unknown toxicology, more experiments are therefore needed to provide information on their toxicology and risk assessment. The study provides a reference for the compatibility of drugs, and quality supervision of pharmaceuticals packaging.
研究领域:
药学
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分析化学
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DOI
PubMed
高影响因子
JOURNAL OF CHROMATOGRAPHY A
·
2023
·
IF 4.1
Yingjiao Dong,Ruijie Wang,Yao Chen,Zhikai Hong,Guanhua Wang
In this work, a novel triazine-based porous organic polymers, TAPT-BPDD, was firstly synthesized by a facile method at room temperature. After characterized by FT-IR, FE-SEM, XRPD, TGA, and nitrogen-sorption experiments, TAPT-BPDD was applied as solid-phase extraction (SPE) adsorbent for the extraction of four trace nitrofuran metabolites (NFMs) from meat samples. The key parameters including the adsorbent dosage, sample pH, type and volume of eluents, type of washing solvents were evaluated in the extraction process. Combined with ultra-high performance liquid chromatography-quadrupole time of flight mass spectrometry (UHPLC-QTOF-MS/MS) analysis, good linear relationship (1–50 µg·kg −1 , R 2 >0.9925) and low limits of detection (LODs, 0.05–0.56 µg·kg −1 ) were obtained under the optimal conditions. When spiked at different level, the recoveries were in the range of 72.7–111.6%. The adsorption isothermal model and extraction selectivity of TAPT-BPDD were also studied in detail. The results showed that TAPT-BPDD was a kind of promising SPE adsorbent for the enrichment of organics in food samples.
研究领域:
分析化学
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食品安全
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产品关联
DOI
PubMed
高影响因子
FOOD RESEARCH INTERNATIONAL
·
2024
·
IF 7
Haolei Han,Xiangxin Lin,Yuxuan Wu,Houru Li,Qi Jia,Changmin Hu,Yixuan Lin,Guangqin Liao,Yongzhong Qian,Jing Qiu
The Large Yellow Croaker (LYC) with rich lipids offers numerous health benefits, yet its lipid profile remains underexplored. Therefore, the lipids of LYC were comprehensively profiled and compared based lipidomics. Higher nutritional value of LYC was identified based on lipid and fatty acid assessment, particularly ovary and brain. A total of 963 lipid species belonging to 47 lipid subclasses were identified, exhibiting higher levels of glycerophospholipids (GPs) and sphingolipids (SPs) in the brain, as well as high levels of glycolipids (GLs) in the muscle. Furthermore, unique lipid subclasses were detected in the brain (Acylcarnitine (CAR), Alpha-hydroxy-N-stearoyl phytosphingosine (Cer-AP)) and ovary (N-arachidonoyl glycine (NAGly)). Notably, 8 lipid subclasses were selected as potential contributors for four tissues differentiation. Additionally, identification of LYC from various origins was achieved through lipidomics for the first time. LYC from Zhejiang and Fujian provinces could be distinguished by 100 lipid biomarkers. Most different lipids significantly negatively correlated with seawater pH and dissolved oxygen, but positively correlated with netting density, depth, environmental temperature and salinity. This comprehensive analysis provided valuable insights into LYC’s nutritional values and origin identified.
研究领域:
水产科学
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生物化学
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食品科学
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DOI
PubMed
高影响因子
JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
·
2026
·
IF 2.5
Danling Mei,Haojie Su,Yanyan Zhao,Xiaodan Zhang,Caiying Jiang,Xueqin Zhao
The aerial parts of Aconitum carmichaelii Debx. (AAL), an abundant but discarded agricultural byproduct, represent an unexplored source of acetylcholinesterase (AChE) inhibitors. However, the direct screening of bioactive leads from such a complex matrix poses significant analytical challenges. Herein, we report an integrated platform coupling a magnetic immobilized enzyme reactor with ultra-high performance liquid chromatography–quadrupole time-of-flight mass spectrometry (UHPLC-QTOF-MS) for effective screening of AChE inhibitory leads. The AChE was immobilized on magnetic chitosan microbeads (AChE@MCM) to create a reusable and stable bioreactor with an impressive 80.9% activity recovery and the ability to be reused over 8 times, along with enhanced pH stability. When applied to AAL extracts, this strategy efficiently fished out five potential AChE inhibitory leads with diverse structures, directly unveiling the untapped medicinal potential of this waste resource. Our work not only provides a sustainable approach to utilizing agricultural byproducts but also validates a powerful tool for rapid bioactivity-guided screening in complex natural products.
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DOI
PubMed
高影响因子
TALANTA
·
2023
·
IF 6.1
Peixi Zhu,Luxi Zhou,Yuxiu Lin,Yixi Wang,Yu Han,Sheng Cai
In this study, a method for the screening and identification of α-glucosidase inhibitors from natural products was developed. The α-glucosidase was immobilized on carboxyl terminated magnetic beads to form a ligand fishing system to screen the potential inhibitors. A total of 9 compounds were fishing out from the crude Houttuynia cordata Thunb. extract. Meanwhile, ultra-high performance liquid chromatography quadrupole time-of-flight mass spectrometry (UHPLC-QTOF MS) was used for the identification of the chemical structures, including 3 chlorogenic acid isomers, 2 flavone C-glycosides and 4 flavone O-glycosides. The combination of enzyme immobilization magnetic beads and UHPLC-QTOF MS could be used for the screening of bioactive multi-components from herbs with appropriate targets. Taking the advantage of the specificity of enzyme binding and the convenience of magnetic separation, the method has great potential for rapid screening of α-glucosidase inhibitors from complicated natural product extracts.
研究领域:
天然产物化学
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药物筛选
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分析化学
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产品关联
DOI
PubMed
高影响因子
Pharmaceuticals
·
2022
·Vol. 15
·期 9
·1073
·
IF 5.215
Peilin Zhang,Shiru He,Siqi Wu,Yi Li,Huiying Wang,Changyang Yan,Hua Yang,Ping Li
The Danshen-Honghua (DH) herbal pair exhibits a synergistic effect in protecting the cerebrovascular system from ischemia/reperfusion injury, but the therapeutic effect on vascular dementia (VaD) has not been clarified, and the main active ingredient group has not been clarified. In this work, the chemical constituents in DH herbal pair extract were characterized by UHPLC-QTOF MS, and a total of 72 compounds were identified. Moreover, the DH herbal pair alleviated phenylhydrazine (PHZ)-induced thrombosis and improved bisphenol F (BPF)- and ponatinib-induced brain injury in zebrafish. Furthermore, the spectrum-effect relationship between the fingerprint of the DH herbal pair and the antithrombotic and neuroprotective efficacy was analyzed, and 11 chemical components were screened out as the multi-component combination (MCC) against VaD. Among them, the two compounds with the highest content were salvianolic acid B (17.31 ± 0.20 mg/g) and hydroxysafflor yellow A (15.85 ± 0.19 mg/g). Finally, we combined these 11 candidate compounds as the MCC and found that it could improve thrombosis and neuronal injury in three zebrafish models and rat bilateral common carotid artery occlusion (BCCAO) model, which had similar efficacy compared to the DH herbal pair. This study provides research ideas for the treatment of VaD and the clinical application of the DH herbal pair.Keywords:Danshen-Honghua herbal pair;spectrum-effect relationship;multi-component combination;vascular dementia
研究领域:
药理学
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神经科学
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中药学
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分析化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）