JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
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2024
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IF 3.1
Jiayue Wang,Feixu Qin,Hongjin Wang,Lu Wang,Caihong Li,Lixin Sun
Senecio scandens Buch.-Ham., a traditional Chinese medicine commonly used clinically, exhibits various pharmacological properties, including anti-inflammatory, anti-tumor, antiviral, and antibacterial activities. However, its water extracts' chemical components and metabolites are inadequately understood, limiting further research. In this study, the chemical components and metabolism processes of Senecio scandens, both in vivo (plasma, feces, urine, and bile) and in vitro (gut microbiota and liver microsomes), were characterized based on ultra-high performance liquid chromatography coupled with hybrid quadrupole-orbitrap high-resolution mass spectrometry. Additionally, metabolites detectable in fecal samples and intestinal microbiota incubated but absent in liver microsomes were identified as characteristic metabolites of intestinal microbiota. The targets of the characteristic metabolites of intestinal microbiota were collected, followed by exploration of potential pathways through KEGG enrichment analysis. As a result, a total of 133 chemical components were preliminarily identified, including 35 organic acids, 21 alkaloids, 19 flavonoids and their glycosides, 17 phenylpropanoids, 10 jacaranda ketones, and 31 other compounds. Notably, 12 of these were potentially novel compounds. In addition, 39 prototype components in rats and 109 metabolites were identified and characterized, including 102 in vivo and 52 metabolites in vitro (51 in rat gut microbiota and 24 in rat liver microsomes). The main metabolic pathways include oxidation, reduction, hydrolysis, methylation, glucuronidation, sulfonation, and acetylation reactions. Furthermore, KEGG enrichment analysis revealed that the characteristic metabolites of intestinal microbiota may be related to the ErbB, FoxO, mTOR, and MAPK signaling pathways, exhibiting anti-inflammatory and anti-tumor effects. In summary, the chemical components and metabolites of Senecio scandens were comprehensively identified using a rapid and accurate method, providing a scientific basis for the in-depth study of the material basis and its clinical application of Senecio scandens .
研究领域:
药理学
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代谢组学
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生物信息学
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中药学
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化学生物学
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微生物学
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产品关联
DOI
PubMed
高影响因子
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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DOI
高影响因子
COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
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2024
·Vol. 28
·期 6
·1011-1025
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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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DOI
高影响因子
CURRENT DRUG METABOLISM
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2025
·Vol. 26
·期 1
·55-71
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IF 1.8
Aichun Gao,Hongjin Wang,Xiaoge Cheng,Caihong Li,Lixin Sun
BackgroundVincosamide, an indole alkaloid extracted from Nauclea officinalis, exhibits a range of pharmacological activities, such as anti-tumor, antibacterial, and anti-inflammatory properties. However, despite its promising therapeutic applications, there is a notable gap in research focused on the metabolic pathways of vincosamide.ObjectivesThis study aims to investigate the metabolism of vincosamide both in vitro and in vivo in rats, and to elucidate its metabolic pathways.MethodsSamples of liver microsomal incubation, plasma, bile, urine, and feces following vincosamide administration were analyzed by ultra-high performance liquid chromatography-quadrupole-Exactive Orbitrap-high resolution mass spectrometry (UHPLC-Q-Exactive Orbitrap HRMS). The collected data were analyzed using Compound Discovery 3.2 software and the molecular network method. The metabolites identified through these methodologies were subsequently validated using Xcalibur 4.1 software, which provided information on retention times, parent ions, and characteristic fragment ions.ResultsA total of 37 metabolites were identified, including 8 in vitro and 32 in vivo (3 in plasma, 7 in bile, 22 in urine, and 17 in feces). While the metabolism of vincosamide differs in vitro and in vivo in rats, the type of metabolic reaction that occurs is well-defined. The predominant metabolic pathways are oxidation, reduction, deglycosylation, hydration, glucuronidation, methylation, sulfation, glycine conjugation, cysteine conjugation, taurine conjugation, and complex reactions.ConclusionThis study elucidates the metabolism of vincosamide in vitro and in vivo in rats, thereby expanding the metabolite profile of vincosamide. These findings provide a foundation for the potential development of new drugs based on vincosamide.
研究领域:
药理学
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代谢组学
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分析化学
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天然产物化学
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药物代谢
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产品关联
DOI
PubMed
高影响因子
Analytical Methods
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2021
·Vol. 13
·期 38
·4452-4460
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IF 2.896
Suode Cheng,Zhou Wei,Xiao Zhiming,Li Yang,Fan Xia
A method was established for the simultaneous trace analysis and identification of 27 sulfonamides and 6 sulfonamide potentiators in eggs by ultrahigh-performance liquid chromatography coupled with quadrupole-high-field orbitrap high-resolution mass spectrometry and multifunction impurity adsorption cleaning. The appropriate extraction, purification, and instrument conditions were optimized. The drugs were extracted by acetonitrile with 1% formic acid and purified with optimized adsorption material based on multifunction impurity adsorption cleaning. The elution was evaporated by nitrogen blowing, dissolved, and then assayed. The limits of detection were 0.01–0.28 μg kg−1 for all drugs, while the recoveries were 82.4–110.6%, the relative standard deviations were 2.5–14.9%, and the linearity of the drugs in the corresponding concentration range was greater than 0.995. The proposed method was successfully applied for the monitoring of sulfonamides and their potentiators in egg samples, whereby 4 sulfonamides and 3 sulfonamide potentiators were detected in 200 egg samples.
研究领域:
分析化学
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食品安全
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兽药残留检测
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DOI
PubMed
高影响因子
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
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2017
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IF 3.255
Lihua Zuo,Zhi Sun,Yurong Hu,Ya Sun,Wenhua Xue,Lin Zhou,Jun Zhang,Xiaoyue Bao,Zhenfeng Zhu,Guanglu Suo,Xiaojian Zhang
Xuebijing injection (XBJ) is a traditional Chinese herbal prescription widely used in the treatment of sepsis. Extensive chemical studies revealed that XBJ injection contains amino acids, phenolic acids, flavonoid glycosides, terpeneglycosides and phthalides. In this study, the applicability of ultra high performance liquid chromatography coupled with high resolution hybrid quadruple-orbitrap mass spectrometry (UHPLC-Q-Orbitrap MS) for the simultaneous quantitative analysis of 30 bioactive constituents in XueBiJing injection (XBJ) was investigated. The mass spectrometer was operated in full MS scan mode. The use of 70,000 FWHM mass resolution and narrow mass windows (5 ppm) could effectively improve the selectivity of the method. Separation was achieved on a Waters ACQUITY UPLC ® HSS C 18 column (2.1 mm × 100 mm, 1.8 μm) with a gradient mobile phase consisting of acetonitrile-water (containing 10 mM ammonium acetate) at a flow rate of 0.2 mL/min. Satisfactory linearity was achieved within wide linear range and all correlation coefficients (r) of analytes were more than 0.9996. The limits of detection (LODs) were in the range of 0.1180–27.82 ng/mL for different analytes. The relative standard deviations (RSDs) of inter- and intra-day precisions were less than 3.0% and the recoveries of the assay were in the range of 98.5%–101.5%. The validated method was successfully applied for simultaneous determination of 30 bioactive compounds in XueBiJing injection from 10 batches samples by UHPLC-Q-Orbitrap MS within 10 min. Moreover, the results were evaluated principal component analysis and two compounds might be the most important chemical markers for chemical quality control of XBJ injection. The novel Q-Orbitrap mass spectrometry has been proved to be a very promising and powerful tool for routine screening of bioactive compounds in traditional Chinese medicine injection, ensuring drug safety and public health.
研究领域:
药物分析
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中药化学
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质谱技术
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药物质量控制
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代谢组学
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DOI
高影响因子
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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产品关联
DOI
PubMed
高影响因子
JOURNAL OF SEPARATION SCIENCE
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2017
·Vol. 40
·期 9
·1906-1919
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IF 2.557
Chunguo Wang,Zhiquan Zheng,Xinqi Deng,Xiaojie Ma,Shengnan Wang,Jie Liu,Yong Liu,Jinli Shi
Valeriana jatamansi Jones is an important medicinal plant and its quality is closely related to its region of origin. In the current study, we utilized a flexible and powerful strategy for comprehensive evaluation of the quality diversity for 15 regions in China. The method was based on a hybrid linear ion trap-Orbitrap mass spectrometry platform. For structure characterization, fragmentation patterns were detected by analyzing a series of standard compounds using data dependent multistage mass spectrometry acquisition. A fragment ion database for valepotriates was established, and the acquired data were high throughput filtered by fragment ion search for compound identification. For quantitative purposes, we normalized the mass spectrometry data of 15 samples using SIEVE 2.0 and the differences in composition were analyzed using principal component analysis combined with hierarchical clustering analysis. The results identified a total of 92 compounds from Valeriana jatamansi Jones. Samples from Dali, Kunming, and Baoshan have better qualities and concentrations of the main active constituents. To verify our strategy, we compared the valtrate, acevaltrate, and baldrinal contents using high-performance liquid chromatography with diode array detector. We developed and validated a comprehensive qualitative and quantitative analytical method to achieve quality control of Valeriana jatamansi Jones.
研究领域:
药用植物学
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分析化学
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中药质量控制
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产品关联
DOI
PubMed
高影响因子
CHROMATOGRAPHIA
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2024
·
IF 1.2
Chen Shaoman,Li Xican,Li Chunhou,Cai Rongxin,Chen Ban,Jiang Guihua,Liang Yongbai,Chen Xu
Violae herba (Zihuadiding) is a common Chinese herbal medicine. The current Chinese Pharmacopeia (ChP) defines Viola yedoensis Makino as the sole plant origin and esculetin as its sole quality-marker (Q-marker). Esculetin, however, occurs in some counterfeits as well. This implies that current ChP criterion actually cannot recognize the counterfeits of V. yedoensis . The study thus created a specialized MS library using ultra-high-performance liquid chromatography with quadrupole-orbitrap tandem mass spectrometry (UHPLC- Q -Orbitrap-MS/MS) analysis. Through library-comparison, 36 compounds were putatively identified from V. yedoensis ; especially, four isomers were successfully distinguished, that is, vitexin vs isovitexin and schaftoside vs isoschaftoside. The subsequent UHPLC- Q -Orbitrap-MS/MS semi-quantification suggested that the chemical contents of 36 compounds varied from 0.001 to 1.958% and the old Q-marker esculetin had high content (0.484 ± 0.028%). According to the relevant principles, flavonoid luteolin was proposed as the new and additional Q-marker. The proposal offers a preliminary evidence to recognize seven adulterations (or counterfeits) of V. yedoensis .
研究领域:
中药学
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分析化学
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植物化学
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DOI
高影响因子
SCIENCE OF THE TOTAL ENVIRONMENT
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2020
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IF 6.551
Yanping Xian,Ming Liang,Yuluan Wu,Bin Wang,Xiangchang Hou,Hao Dong,Liya Wang
Most of the reported magnetic adsorbents are difficult to absorb multi-class of per - and polyfluoroalkyl substances (PFASs), especially the short-chain PFASs. In this work, a novel fluorine and nitrogen functionalized magnetic graphene (G-NH-FBC/Fe 2 O 3 ) was first synthesized and characterized by scanning electron microscope (SEM), Fourier Transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD) and vibrating sample magnetometer (VSM). The as-prepared G-NH-FBC/Fe 2 O 3 was utilized as adsorbents for the magnetic solid-phase extraction (MSPE) of 19 PFASs from water and functional beverages and showed excellent adsorption capacity probably due to the hydrophobic interaction. Under the optimal pretreatment and instrumental conditions, a selective and sensitive high performance liquid chromatography Orbitrap high resolution mass spectrometry (HPLC-Orbitrap HRMS) method was developed for the determination of PFASs. Results indicated that the proposed method had favorable linearity (R 2 ≥ 0.994) within a wide range of concentrations. Limit of detection (LOD) and limit of quantification (LOQ) for the developed method ranged from 3 ng/L to 15 ng/L and 10 ng/L to 49 ng/L, respectively. Finally, the method was successfully applied to determine PFASs in drinking water , river water, tap water , factory drainage and functional beverages with recoveries ranging from 71.9% to 117.6% and relative standard deviation of <10%. The prepared G-NH-FBC/Fe 2 O 3 was easy to recycle and could be reused for five times without significant decrease in extraction recoveries of PFASs. These results demonstrated that this novel magnetic G-NH-FBC/Fe 2 O 3 could efficiently enrich PFASs and the proposed method is reliable and robust for the determination of PFASs in water and beverage samples.
研究领域:
环境科学
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分析化学
✓ 已验证
DOI
高影响因子
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
·
2026
·
IF 4.1
Liu Feng,Yu Decong,He Kun,Song Yanan,Li Yichao,Gao Haoxuan,Wu Bing,Li Xiaoyu,Zhao Ji,Xu Fei,Yang Huifang
The widespread use of neonicotinoids has raised growing concerns about their potential health risks. In this study, we developed a robust and high-throughput analytical method based on liquid-liquid extraction (LLE) and dispersive solid-phase extraction (dSPE), followed by high-performance liquid chromatography-quadrupole-Orbitrap high-resolution mass spectrometry (HPLC-Q-Orbitrap HRMS) for the simultaneous determination of 11 neonicotinoids and their 6 metabolites in human urine. After pretreatment of LLE and dSPE, qualitative and confirmatory analysis was achieved using tMS 2 acquisition of HPLC-Q-Orbitrap HRMS, and quantitative analysis was performed using isotope-labeled internal standards and matrix-matched calibration curves. The method was validated with good linearity ( R 2 > 0.9975), recoveries of 75.8%~118.9% (RSDs < 15%), and detection limits of 0.001~0.06 μg/L. The established method was successfully applied to urine samples of community-dwelling elderly population individuals ( n = 150) and to a suspected case of acute acetamiprid poisoning in Ningxia, China. The results showed that thirteen neonicotinoids and metabolites were detected in the elderly cohort, and the poisoning incident was confirmed to be caused by acetamiprid and its metabolite N-desmethyl-acetamiprid. Meanwhile, Spearman correlation analysis indicated significant positive correlations between parent compounds and their metabolites for all analytes except acetamiprid, and a strong correlation between clothianidin and thiamethoxam, suggesting shared exposure sources or common metabolic pathways. The established method is sensitive, accurate, and high-throughput, and has proven reliable for human biomonitoring and health risk assessment of neonicotinoid exposure. Graphical
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产品关联
DOI
高影响因子
MICROCHEMICAL JOURNAL
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2025
·
IF 5.1
Shiyao Hua,Jiayue Liu,Sijia Pu,Liang Zou,Lei Zhang,Peng Li
Comprehensive elucidation of the chemical constituents of Astragali Radix is crucial for its quality control and edible product development. Herein, online comprehensive two-dimensional hydrophilic interaction liquid chromatography × reversed phase liquid chromatography tandem high-resolution mass spectrometry was elaborately designed to separate, identify, and qualitatively compare various chemical components of Astragali Radix from two species. After selection and optimization of stationary phase, mobile phase, elution program and interface, an optimum method suitable for chemical components in Astragali Radix was established successfully. Under the optimized separation conditions, the orthogonality reached 99 %. A total of 212 compounds were identified and tentatively identified (198 from A. membranaceus var. mongholicus and 177 from A. membranaceus ). Additionally, the fragmentation pattern of flavonoids and saponins mass data in Astragali Radix have also been systematically studied. These findings not only unveiled multi-component complexity and diversity in two Astragalus species, but also proposed an innovative strategy for the rapid separation and identification of other complex systems.
研究领域:
中药学
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分析化学
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植物化学
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产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）