JOURNAL OF SEPARATION SCIENCE
·
2026
·Vol. 49
·期 7
·e70495
·
IF 3.6
Liyao Yang,Fei Fu,Mei Shi,Manjiangcuo Wang
Niaoduqing Granules (NDQG) is a Chinese patent medicine preparation composed of more than 10 herbal ingredients and is widely used in the clinical treatment of chronic kidney disease. Nevertheless, comprehensive and systematic investigations into the chemical constituents and pharmacodynamic material basis of NDQG remain insufficient. Herein, a binary chromatographic fingerprinting strategy was developed for the systematic characterization of the chemical constituents in NDQG using both acidic and alkaline mobile phase systems. Independent collection and combined analysis of acidic/alkaline mobile phases enabled the effective separation of compounds with significant polarity differences and varying chromatographic properties in NDQG, resulting in good peak shapes. Using ultra‐high‐performance liquid chromatography‐Q‐Exactive Orbitrap mass spectrometry, this study identified 187 chemical components from the NDQG preparation (58 compounds were qualitatively confirmed by reference standards). The prototype components distributed to plasma and kidney tissues in C57BL/6 mice following oral administration of NDQG were further investigated. 40 components were detected in the blood circulation, and 36 were identified in kidney tissues. Using a cobalt chloride‐induced Human Kidney‐2 (HK‐2) cell injury model, further activity screening of 28 candidate compounds revealed that nine compounds (formononetin [FMN], ononin [ONO], liquiritin, ferulic acid, quercetin, rosmarinic acid [ROA], paeoniflorin, calycosin [CS], and salvianolic acid B [SAB]) effectively alleviated HK‐2 cell injury. Among them, FMN, ONO, ROA, CS, and SAB significantly inhibited the mRNA expression of both tumor necrosis factor‐α and interleukin‐18, thereby exerting favorable anti‐inflammatory effects. These components may act as important lead compounds, providing valuable implications for drug discovery and development. In summary, combining component characterization and activity screening, this study not only provides key data for the quality control of NDQG but also furnishes a scientific basis and novel insights for clarifying its pharmacodynamic material basis and supporting the subsequent development of innovative drugs. Ultra‐high‐performance liquid chromatography‐Q‐Exactive Orbitrap mass spectrometry was employed to characterize constituents of Niaoduqing Granules and identify its prototype components distributed in mouse plasma and kidney. Furthermore, nine compounds, including formononetin, ononin, liquiritin, ferulic acid, quercetin, rosmarinic acid, paeoniflorin, calycosin, and salvianolic acid B, were confirmed to effectively ameliorate cobalt chloride‐induced Human Kidney‐2 cell injury.
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PubMed
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JOURNAL OF ETHNOPHARMACOLOGY
·
2025
·
IF 5.4
Yan Du,Yu-lang Chen,Ying Zhang,Yan-lin Zhao,Zhong Huang,Peng Jin,Shuai Ji,Dao-Quan Tang
Ethnopharmacological relevance Mulberry ( Morus alba L.) leaf is a well-known herbal medicine in China for thousands of years. Mulberry leaf can regulate arachidonic acid (ARA) metabolism disorder in obesity and type 2 diabetes mellitus. However, the active ingredients involved in this process are still unclear. Aim of study To explore the potential active ingredients in mulberry leaf against ARA metabolism disorder. Materials and methods In this research, an efficient method combining affinity ultrafiltration, molecular docking, and network pharmacology was developed and applied to explore cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX) inhibitors from mulberry leaf. Results A total 17 potential inhibitors were screened by affinity ultrafiltration assay and identified by high resolution mass spectrometry. In addition, 8 bioactive ingredients were obtained after re-evaluated by molecular docking and network pharmacology, and their inhibitory activities on COX-2 and 5-LOX were confirmed by in vitro inhibitory assays. The results of cell experiments showed that the expressions of COX-2 and 5-LOX were significantly suppressed by neochlorogenic acid, rutin, isoquercetin, and (−)-syringaresinol-4-O-glucoside. Conclusion Neochlorogenic acid, rutin, isoquercetin, and (−)-syringaresinol-4-O-glucoside may be the potential material basis of mulberry leaf in the regulation of ARA metabolism of obesity and type 2 diabetes mellitus.
研究领域:
药理学
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分析化学
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中药学
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PubMed
高影响因子
COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
·
2024
·Vol. 28
·期 6
·1011-1025
·
IF 1.6
Xiaotian Yang,Yajie Qin,Huifang Zhou
BackgroundPrimary dysmenorrhea (PDM) is a prevalent menstrual disorder among women, often underreported and undertreated. Wen-Jing-Zhi-Tong Decoction (WJZTD), a patented Traditional Chinese Medicine (TCM) herbal decoction, has shown efficacy in treating PDM. However, the underlying therapeutic mechanism of WJZTD in PDM treatment remains to be elucidated.ObjectiveThis study aimed to employ integrative pharmacology and experimental validation to investigate the potential therapeutic mechanisms of WJZTD in treating PDM.MethodsThe bioactive compounds of WJZTD were identified by UPLC-Q-Exactive-Orbitrap MS/MS and GC-MS. Putative targets of WJZTD were obtained from Swiss Target Prediction, STITCH, and BATMAN-TCM databases. Known targets of PDM were retrieved from Gene Cards and Drug Bank databases. Protein-to-protein interactions were constructed to screen key targets using the STRING database. Subsequently, GO and KEGG pathway enrichment analyses were performed based on Metascape. Finally, a PDM rat model was established to validate the potential therapeutic mechanisms of WJZTD using Western Blot, PCR, and ELISA.Results390 bioactive compounds in WJZTD were identified through UPLC-Q-Exactive-Orbitrap MS/MS and GC-MS. Network pharmacology revealed 7 key compounds with 20 targets and pathways that are crucial for WJZTD in treating PDM. Behavioral tests confirmed that WJZTD can effectively ameliorate menstrual pain in PDM. WJZTD also inhibited prostaglandin production, thereby relieving uterine smooth muscle contraction. The downregulation of the BDNF/TrkB/ERK/CREB signaling pathway, identified as the key target and pathway through network pharmacology, may be crucial to the anti-nociceptive and anti-inflammatory effects of WJZTD in treating PDM.ConclusionThis study provides the first comprehensive analysis of the key compounds, targets, and pathways of WJZTD, laying a solid foundation for future pharmacological studies on PDM. The anti-nociceptive and anti-inflammatory effect may be attributed to the downregulation of the BDNF/TrkB/ERK/CREB signaling pathway.
研究领域:
中药学
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药理学
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分子生物学
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JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
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2021
·
IF 5.279
Mengna Zhang,Gongshuai Song,Shitong Wang,Lijun Ge,Feijian Liu,Manman Zhang,Hujun Xie,Junli Feng,Qing Shen
Plasmalogens (Pls) are bioactive substances enriched in the brain with a regulatory effect on Alzheimer’s disease (AD), while their metabolomic influence accompanying AD and the underlying mechanisms remain unclear. Here, we extracted and purified Pls (purity of ≥90%) from mussels and applied unbiased metabolomics using ultraperformance liquid chromatography Q-Exactive Orbitrap mass spectrometry to analyze the variation of metabolites in the major metabolic pathways of AD and revealed the cognitive improvement effect of Pls using an experimental AD zebrafish model. The results showed that 37 differential endogenous metabolites were identified, among which glycerophosphocholine, choline, S-adenosylmethionine (SAM), l-glutamine, linoleic acid, 9(S)-HPODE, methionine, and creatine were the major abnormally regulated metabolites, and the first four metabolites were viewed as potential endogenous markers. This study suggested that systemic metabolic profiling could reveal the potential metabolic networks of AD and illuminated the protective effect of Pls on AD through biochemistry mechanisms and metabolic pathways.
研究领域:
神经生物学
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代谢组学
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药理学
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JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
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2016
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IF 2.687
Zong-Lin Yang,Hui Li,Bing Wang,Shu-Ying Liu
Neurotransmitters (NTs) and their metabolites are known to play an essential role in maintaining various physiological functions in nervous system. However, there are many difficulties in the detection of NTs together with their metabolites in biological samples. A new method for NTs and their metabolites detection by high performance liquid chromatography coupled with Q Exactive hybrid quadruple-orbitrap high-resolution accurate mass spectrometry (HPLC–HRMS) was established in this paper. This method was a great development of the applying of Q Exactive MS in the quantitative analysis. This method enabled a rapid quantification of ten compounds within 18 min. Good linearity was obtained with a correlation coefficient above 0.99. The concentration range of the limit of detection (LOD) and the limit of quantitation (LOQ) level were 0.0008–0.05 nmol/mL and 0.002–25.0 nmol/mL respectively. Precisions (relative standard deviation, RSD) of this method were at 0.36–12.70%. Recovery ranges were between 81.83% and 118.04%. Concentrations of these compounds in mouse hypothalamus were detected by Q Exactive LC–MS technology with this method.
研究领域:
神经生物学
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分析化学
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医学
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PubMed
高影响因子
Arabian Journal of Chemistry
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2023
·
IF 6
Kaiquan Yu,Jian Li,Yuqi Chen,Min Zhang,Jiaxin Li,Shani Li,Qing Li,Ling Liu,Lilan Yi,Qingjiao He
Although Abelia macrotera has long been used as the raw material for the special snack “immortal tofu” by Chinese population, the composition and activity of its leaf and stem are rarely studied. Ultrahigh-performance liquid chromatography-quadrupole (UHPLC-Q)-Exactive Orbitrap mass spectrometry and various experiments were used for in vitro study of its chemical composition and antioxidant, antityrosinase, and anti-inflammatory activities . A fast, accurate, and sensitive UHPLC-Q-Exactive Orbitrap mass spectrometry method has been established and effectively used for the determination of the chemical composition of the leaf and stem of A. macrotera . The biological activities of the leaf and stem extracts of the A. macrotera were determined in vitro by antioxidant and anti-inflammatory methods. A total of 142 chemical constituents including 48 flavonoids, 65 organic acids, 12 phenylpropanoids, and 19 others were identified by UHPLC-Q-Exactive Orbitrap mass spectrometry. The results show that the leaf and stem extracts have wide and significant antioxidant capacities, including scavenging effects of DPPH, ABTS and hydroxyl radicals, and the ability to reduce both iron and copper metal ions. Additionally, they showed a strong inhibition of NO production, with a dose-dependent inhibition. To the best of our knowledge, this is the first study to report the identification and content determination of the chemical components of the A. macrotera leaf and stem. These results will be beneficial to further understand its medicinal value.
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TALANTA
·
2025
·
IF 6.1
Xian Li,Xinxin Wen,Zewei Luo,Xuejun Wang,Yilin Zhang,Jing Wei,Yonghui Tian,Rui Ling,Yixiang Duan
Breast cancer (BC) is the primary cause of cancer-related deaths in women. Currently, the discovery of biomarkers primarily relies on single platform, which might overlook other potential biomarkers and lead to inaccurate diagnoses. This study aims to: (1) expand the detection range of biomarkers through multiple analytical techniques, thereby improving the accuracy of BC diagnosis, and (2) analyze the metabolic pathways of the biomarkers to explore the metabolic mechanisms underlying BC. Urine samples from BC patients and healthy controls were analyzed using two techniques: Ultra-high performance liquid chromatography combined with Quadrupole-Exactive-Orbitrap mass spectrometry (UPLC-Q-Exactive Orbitrap-MS), and headspace solid-phase microextraction combined with gas chromatography-high resolution mass spectrometry (HS-SPME/GC-HRMS). Data from each platform was analyzed independently using both univariate and multivariate statistical approaches to identify candidate biomarkers. Subsequently, a mid-level data fusion approach was applied to integrate the candidate biomarkers identified by each platform. The fused data were used to construct orthogonal partial least squares discriminant analysis (OPLS-DA) models and random forest (RF) models, which were then compared against models based on individual platform. The fused RF and OPLS-DA models demonstrated enhanced diagnostic accuracy compared to the individual model. Integrating GC-HRMS and UPLC-Q-Exactive Orbitrap-MS achieved the best performance, with an AUC value of 0.967, sensitivity of 86.37 %, and specificity of 89.19 %. Metabolic pathway analysis revealed that 10 metabolic pathways exert an impact on BC. Four pathways—pyruvate metabolism, sulfur metabolism, taurine and hypotaurine metabolism, and tyrosine metabolism—were found to be associated with BC in both metabolomics and volatolomics studies, indicating that these pathways play pivotal roles in BC. This study confirmed the potential of merging multi-platforms to enhance the accuracy of BC diagnosis, offering new avenues for understanding the metabolic mechanisms of BC.
研究领域:
医学
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代谢组学
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生物信息学
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PubMed
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Frontiers in Pharmacology
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2021
·
IF 5.811
Zuo Lihua,Liu Liwei,Yang Yantao,Yang Jie,Chen Min,Zhang Huafeng,Kang Jian,Zhang Xiaojian,Wang Jiabo,Sun Zhi
Prucalopride was widely used for chronic constipation, which is difficult to be adequately relieved by laxatives in adult patients in clinic. Due to the difficulty in metabolite identification, metabolic process of prucalopride had not been investigated in vivo. In this study, an efficient strategy was proposed for comprehensive metabolite profiling of prucalopride after oral administration in rat plasma, urine, and feces samples. This strategy was composed of five steps. First, the samples at multiple time points after oral administration were collected to increase the representativeness of the samples. Second, different sample preparation methods were investigated to obtain superior extraction efficiency. Third, the raw data of test sample and blank sample were acquired using ultra-performance liquid chromatography with Q-Exactive hybrid quadrupole–orbitrap high-resolution accurate mass spectrometry under the positive and negative full-scan/dd MS2 mode. Fourth, combined mass defect filter with background subtraction model in soft of compound discovery, all peaks were constructed to filter potential metabolites after retention time alignment and ion filtration, which could remove large amounts of interference ions. Besides, it can predict potential biotransformation, promoting to understand how to metabolize the drug. This provides multiple possibilities and prevents us conjecturing the potential metabolites blindly. Finally, the verification procedure was implemented through exporting the structure and MS2 spectrum to the analytical tool of Mass Frontier. The proposed strategy significantly improved the targeted detection and identification for metabolites in vivo. A total of 47 metabolites were tentatively characterized in the plasma, urine, and feces samples after oral administration of prucalopride. This study could provide a valuable reference for systematic metabolite profile of drug in vivo.
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Food Bioscience
·
2024
·
IF 4.8
Yanyan Zhang,Shengjun Ma,Haixia Li,Peizi Liu,Keyi Chen,Wei Cai
Research on Polygonatum cyrtonema Hua has focused extensively on its main active components, yet antioxidant peptides remained less explored. This study optimized the preparation process of antioxidant peptides from P. cyrtonema via protein hydrolysis using response surface methodology. The peptide mixture was separated into four fractions using ultrafiltration and G-25 gel chromatography, based on antioxidant capacity. Notably, the F2 exhibited significantly higher Fe 3 ⁺ reducing power (17.17%) and ABTS· radical scavenging rate (30.1%) compared to other fractions at the same concentration. Characterization by Nano-LC-Q Exactive Plus quadrupole Orbitrap MS revealed that F2 contained 11,704 peptides, markedly more than the endogenous (2,454) and crude protein peptides (2,334). Bioinformatics and molecular docking identified three peptides—QFLPF, FVPF, and FPNLF—as having the highest antioxidant potential. These peptides increased cell viability in oxidative damage-induced HepG2 cells by 6.39%, 14.51%, and 9.98%, respectively, compared to the model group. This study lays the groundwork for future mechanistic investigations into the antioxidant peptides of P. cyrtonema.
研究领域:
药理学
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生物化学
·
分子生物学
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分析化学
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高影响因子
JOURNAL OF SEPARATION SCIENCE
·
2019
·Vol. 42
·期 11
·2069-2079
·
IF 2.516
Bo Yang,Yin Ying,Jie Zou,Shuyu Ge,Lihua Zuo
Dan-Huang-Qu-Yu capsule, a Chinese herbal medicine compound preparation, is widely used for chronic pelvic inflammatory disease. In this study, a rapid, selective, and sensitive microwave-assisted extraction ultra-high-performance liquid chromatography-Q Exactive quadrupole-orbitrap high-resolution mass spectrometry method was developed for analyzing its chemical compositions. A total of 85 compounds, including 22 flavonoids, 8 terpenoids, 5 quinones, 5 phthaleolactone, 23 organic acids, and 22 other compounds were identified from Dan-Huang-Qu-Yu capsule. Among them, 35 major compounds were unambiguously detected by comparing them with reference standards and selected as quality control markers, which were simultaneously determined in Dan-Huang-Qu-Yu capsule. The established method was successfully validated and applied for simultaneous determination of 35 bioactive compounds in Dan-Huang-Qu-Yu capsule from ten sample batches. The quantitative data of the analytes were analyzed by principal component analysis for quality assessment of Dan-Huang-Qu-Yu capsule. Six compounds (e.g., astragaloside IV, salvianolic acid B, ellagic acid, chlorogenic acid, N -butylidenephthalide, and luteolin) were screened out and regarded as chemical markers for quality control of Dan-Huang-Qu-Yu capsule. The established method has been proved to be a novel and useful tool for rapid research of Dan-Huang-Qu-Yu capsule. This research will provide reference for the scientific research of traditional Chinese medicines.
研究领域:
药理学
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分析化学
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中药研究
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DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）