Biomed Research International
·
2020
·Vol. 2020
·期 1
·5084057
·
IF 2.276
Li Yang,Yiwei Fang,Ronghua Liu,Junwei He
Dendropanax dentiger root is a traditional medicinal plant in China and used to treat inflammatory diseases for centuries, but its phytochemical profiling and biological functions are still unknown. Thus, a rapid, efficient, and precise method based on ultra high-performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry (UHPLC-Q-TOF-MS/MS) was applied to rapidly analyse the phytochemical profiling of D. dentiger with anti-inflammatory and antioxidant activities in vitro . As a result, a total of 78 chemical compositions, including 15 phenylpropanoids, 15 alkaloids, 14 flavonoids, 14 fatty acids, 7 phenols, 4 steroids, 4 cyclic peptides, 3 terpenoids, and 2 others, were identified or tentatively characterized in the roots of D . dentiger . Moreover, alkaloid and cyclic peptide were reported from D . dentiger for the first time. In addition, the ethanol crude extract of D. dentiger roots exhibited remarkable anti-inflammatory activity against cyclooxygenase- (COX-) 2 inhibitory and antioxidant activities in vitro . This study is the first to explore the phytochemical analysis and COX-2 inhibitory activity of D. dentiger . This study can provide important phytochemical profiles and biological functions for the application of D. dentiger roots as a new source of natural COX-2 inhibitors and antioxidants in pharmaceutical industry.
研究领域:
天然药物化学
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药用植物学
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炎症生物学
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自由基生物学
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药物代谢
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DOI
高影响因子
Food & Function
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2025
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IF 5.4
Jiapan Gan,Jiayan Xie,Xin Xu,Jiahao Ai,Sisi He,Jiafen Zou,Qiang Yu,Hongli Jin,yanfang liu,Xinmiao Liang
ZhangTouHong (ZTH), highly valuable edible-medicinal resource rich in bioactive flavonoids, lack of chemical composition and biological activities studies. In this work, a preparation process was developed to prepare flavonoid multi-components (FMC) from ZTH, which showed high efficiency and specificity, and increased total flavonoid content by 4.62-fold. Based on UPLC- Q-TOF- MS/MS and molecular networks, the FMC in ZTH were identified for the first time, with a total of 48 flavonoid compounds identified, including 3 potential new compounds. Moreover, the verification results of anti-aging activity demonstrated that FMC have excellent antioxidant activity and anti-aging capacity, extending nematodes lifespan by 21.65% and survival time of oxidative stress nematodes by 35.71%. In summary, this study established an efficient and scalable preparation process for preparing bioactive flavonoid components, and for the first time verified the anti-aging effect of ZTH FMC, providing the scientific basis for deep development and industrial application of this characteristic citrus resource.
研究领域:
天然产物化学
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药用植物学
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分子生物学
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抗衰老研究
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食品科学
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分析化学
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PubMed
高影响因子
CURRENT DRUG METABOLISM
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2023
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IF 2.3
Zhou Shuhan,Song Xiaoting,Fang Pengkai,Xu Jingyi,Liu Siqi,Zheng Tian,Wu Guoping,Wu Liang
Background: Benzodiazepines (BZDs) are compounds that contain one diazepine ring and two benzene
rings, and are widely used to treat central nervous system diseases. However, drug abuse and BZDs' illegal addition
may affect normal life and even lead to grave social harm. As BZDs may be metabolized and eliminated quickly, it is
of great theoretical and practical significance to clarify their metabolic profile.
Objective: In this paper, LC-Q-TOF/MS-based fragmentation behavior has been investigated for nine benzodiazepine
drugs available and widely used in clinical treatment (diazepam, nitrazepam, clonazepam, oxazepam, lorazepam,
alprazolam, estazolam, triazolam, and midazolam), and their metabolic profile has been studied by using in vitro
human liver microsomal incubation.
Methods: A regular human liver microsomal system was used to investigate the potential biotransformation of the
nine benzodiazepines in vitro, and an LC-Q/TOF-MS was used to perform fragmentation behavior studies and metabolite
identification.
Results: As a result, characteristic fragmentation pathway and diagnostic fragment ions of the nine BZDs were analyzed,
and 19 metabolites of the 9 benzodiazepines were found and identified, with glucuronidation and hydroxylation
considered as their most important metabolic pathways.
Conclusion: These experimental data add to our knowledge of the nine benzodiazepine drugs and their metabolism
study, which could provide useful information and evidence of their in vivo metabolic profile prediction and help
promote their monitoring in both clinical use and social/illegal abuse.
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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药物代谢
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DOI
PubMed
高影响因子
FOOD CHEMISTRY
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2022
·
IF 9.231
Shiye Lin,Haolin Zhang,Jesus Simal-Gandara,Ka-Wing Cheng,Mingfu Wang,Hui Cao,Jianbo Xiao
Quercetin is one of most important flavonoids in foods with multi-benefits for human health. The thermal processing is the main food processing approach. Here, the stability of quercetin in boiling water (100 °C) was investigated by UPLC-Q-TOF-MS-MS. With the increasing boiling time, quercetin gradually degraded, and the initial degradation time is 17.57 min and the half-degradation time is 169.72 min. The degradation mechanisms included oxidation, hydroxylation and nucleophilic attack cleavage. Combining the retention time and characteristic fragment ion information of the corresponding standards, the degraded products of quercetin in boiling water were identified as 3,4-dihydroxyphenylglyoxylate, 1,3,5-trihydroxybenzene, 3,4,5-trihydroxybenzoic acid and 2,4,6-trihydroxybenzoic acid. Moreover, 2,3-dihydro-2,3′,4′,5,7-pentahydroxy-3-oxoflavone, quercetin dimers and quinones were also formed.
研究领域:
食品科学
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分析化学
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药理学
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DOI
PubMed
高影响因子
Frontiers in Pharmacology
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2024
·
IF 4.4
Tong Qingheng,Yao Weifeng
Diabetic nephropathy (DN) is the main cause of end-stage renal disease worldwide and a major public issue affecting the health of people. Therefore, it is essential to explore effective drugs for the treatment of DN. In this study, the traditional Chinese medicine (TCM) formula, Zhijun Tangshen Decoction (ZJTSD), a prescription modified from the classical formula Didang Decoction, has been used in the clinical treatment of DN. However, the chemical basis underlying the therapeutic effects of ZJTSD in treating DN remains unknown. In this study, compounds of ZJTSD and serum after oral administration in rats were identified and analyzed using ultra-high-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-Q/TOF-MS). Meanwhile, a semi-quantitative approach was used to analyze the dynamic changes in the compounds of ZJTSD in vivo. UPLC-Q/TOF-MS analysis identified 190 compounds from ZJTSD, including flavonoids, anthraquinones, terpenoids, phenylpropanoids, alkaloids, and other categories. A total of 156 xenobiotics and metabolites, i.e., 51 prototype compounds and 105 metabolites, were identified from the compounds absorbed into the blood of rats treated with ZJTSD. The results further showed that 23 substances with high relative content, long retention time, and favorable pharmacokinetic characteristics in vivo deserved further investigations and validations of bioactivities. In conclusion, this study revealed the chemical basis underlying the complexity of ZJTSD and investigated the metabolite profiling and pharmacokinetics of ZJTSD-related xenobiotics in rats, thus providing a foundation for further investigation into the pharmacodynamic substance basis and metabolic regulations of ZJTSD.
研究领域:
药学
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分析化学
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药理学
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中药学
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产品关联
DOI
PubMed
高影响因子
Food Quality and Safety
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2023
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IF 5.6
Xu Daokun,Huang Haolun,Liu Zhen,Wang Yumei,Liu Qinan,Jiang Xing,Yang Jun,Ling Rui
Food allergy is a growing health issue worldwide and the demand for sensitive, robust and high throughput analytical methods is rising. In recent years, mass spectrometry–based methods have been establishing its role in multiple food allergen detection. In the present study, a novel method was developed for the simultaneous detection of almond, cashew, peanut and walnut allergens in bakery foods using liquid chromatography–mass spectrometry. Protein unique to theses four ingredients were extracted, followed by trypsin digestion, quadrupole time–of–flight (Q–TOF) mass spectrometry and bioinformatics analysis. Raw data were processed by de–novo sequencing module plus PEAKS DB (database search) module of the PEAKs software to screen peptides specific to each nut species. Thermal stability and uniqueness of these candidate peptides were further verified using triple quadrupole mass spectrometry (QQQ–MS) under multiple reaction monitoring (MRM) mode. Each nut species was represented by four peptides, all of which were validated for label–free quantification (LFQ). Calibration curves were constructed with good linearity and correlation coefficient (r2) greater than 0.99. The limits of detection (LODs) were determined to range from 0.11 mg/kg to 0.31 mg/kg, and were compared with the reference doses proposed by Voluntary Incidental Trace Allergen Labelling (VITAL). The recoveries of the developed method in incurred bakery food matrices ranged from 72.5% to 92.1% with relative standard deviations (RSD) of less than 5.2%. Commercial bakery food samples detection confirmed existence of undeclared allergens. In conclusion, this method shed light on the field of qualitative and quantitative detection of trace levels of nut allergens in bakery foods.
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高影响因子
COMPUTERS IN BIOLOGY AND MEDICINE
·
2024
·
IF 7
Mengling Wang,Yongkang Wang,Lin He,Ju Huang,Yanying Tan,Wen Zhang,Zhinan Mei,Hui Xiong
Background Chrysanthemi Flos as a medicine food homology species is widely used in the prevention and treatment of diseases, whereas comprehensive research of its active compounds related to multi-pharmacological effects remains limited. This study aimed to systematically explore the active compounds through artificial intelligence-based target prediction and activity evaluation. Methods The information on compounds in Chrysanthemi Flos was obtained from six cultivars containing Gongju, Chuju, Huaiju, Boju, Hangbaiju, and Fubaiju, using UPLC-Q-TOF/MS. The main differential metabolites in six cultivars were also screened through the PLS-DA model. Then the potential targets of differential compounds were predicted via the DrugBAN model. Enrichment and topological analysis of compound-target networks were performed to identify key pharmaceutical compounds. Subsequently, the pharmacological effects of predictively active compounds were confirmed in vitro . Based on the active compounds, the pharmacological activities of Chrysanthemi Flos from the six origins were also investigated and compared for the further evaluation of medicinal quality. Results A total of 155 secondary metabolites were obtained from Chrysanthemi Flos . Among them, 26 differential components were screened, and 9 key pharmacological compounds with 1141 targets were identified. Enrichment analysis indicated the main pharmacological effects of Chrysanthemi Flos related to inflammation, oxidative stress, and lipid metabolism. In addition, 9 key pharmaceutical compounds were evaluated in vitro experiments, indicating the significant therapeutic effect in regulating inflammation, oxidative stress, and lipid metabolism. Conclusion This study successfully identified 9 key pharmaceutical compounds in Chrysanthemi Flos and predicted the pharmacodynamic advantages of six origins. The findings would provide improved guidance for the discovery of active constituents and the assessment of pharmacodynamic advantages of different geographical origins.
研究领域:
药理学
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药物化学
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人工智能
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代谢组学
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DOI
PubMed
高影响因子
MOLECULES
·
2019
·Vol. 24
·期 24
·4548
·
IF 3.06
Da Qing Yu,Xiao Jing Han,Ting Yu Shan,Rui Xu,Jin Hu,Wang Xing Cheng,Liang Ping Zha,Hua Sheng Peng
The accumulation of chemical constituents of some medicinal plants, such asPaeonia ostiiT. Hong et J. X. Zhang,Houpoëa officinalis(Rehder and E. H. Wilson) N. H. Xia and C. Y. Wu. andAtractylodes lancea(Thunb.) DC, can precipitate on the surface and form frosts after natural or artificial intervention. The characteristics of these three medicinal plants and their frosts were analyzed by light microscope, polarizing microscope, stereomicroscope, and metalloscope. The results of ordinary Raman ofP. ostiiandH. officinalisshowed that the frosts ofP. ostiimatched paeonol, while that ofH. officinalismatched magnolol and honokiol. InP. ostiiand its frost, 19 peaks were identified by UPLC-Q/TOF-MS, and the main component was paeonol. Eleven components were identified inH. officinalisand its frosts, and the main components were magnolol and honokiol.A. lanceaand its frosts were analyzed by gas chromatography-mass spectrometry (GC-MS), 21 were identified, and its main components were hinesol and β-eudesmol. These three medicinal plants accumulate compounds and precipitate frosts on the surface. The results show that the components of the frosts provide a basis for quality evaluation and research on similar medicinal plants, and reveals the scientific connotation of “taking the medicinal materials’ precipitated frosts as the best” ofP. ostii,H. officinalis, andA. lancea, to some extent.Keywords:Atractylodes lancea;chemical constituents;Houpoëa officinalis;Frosts;Paeonia ostii;UPLC-Q/TOF-MS;UPLC-Q Orbitrap;GC-MS
研究领域:
生药学
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分析化学
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药用植物研究
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显微镜技术
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF ETHNOPHARMACOLOGY
·
2017
·
IF 2.981
Yi Chen,Pei-Dong Chen,Bei-Hua Bao,Ming-Qiu Shan,Kai-Cheng Zhang,Fang-Fang Cheng,Yu-Dan Cao,Li Zhang,An-Wei Ding
Ethnopharmacological relevance Rubia cordifolia is a common traditional Chinese medicine that promotes blood circulation and eliminates blood stasis , and has been used to cure diseases related to blood stasis syndrome (BSS) clinically for many years. It has been previously demonstrated that anti-thrombosis and pro-angiogenesis can improve BSS. However, the anti-thrombotic and pro-angiogenic activities of Rubia cordifolia have not been well investigated. Aim of study To determine the potential anti-thrombotic and pro-angiogenic activities of Rubia cordifolia and to elucidate the underlying mechanisms. In addition, the major chemical constituents of Rubia cordifolia extract (QC) were qualitatively analysed by UPLC-Q-TOF/MS to explore the association between pharmacological activity and chemical constituents. Material and methods The QC samples were composed of a 95% ethanol extract and an aqueous extract following extraction using 95% ethanol. UPLC-Q-TOF/MS was used to analyse the major chemical constituents of QC. For the anti-thrombotic experiment of QC, a phenylhydrazine (PHZ)-induced AB strain zebrafish thrombosis model was used. The zebrafish larvae were stained using O-dianisidine, and the heart and caudal vein of the zebrafish were observed and imaged with a fluorescence microscope. The staining intensity of erythrocytes in the heart (SI) of each group and the morphology of thrombus in the caudal vein were used to assess the anti-thrombotic effect of QC. For the pro-angiogenic assay of QC, the intersegmental blood vessel (ISV) insufficiency model of Tg(fli-1: EGFP)y1 transgenic zebrafish (Flik zebrafish), which was induced by the VEGF receptor tyrosine kinase inhibitor II (VRI), was used. The morphology of the intact ISVs and defective ISVs was observed to evaluate the pro-angiogenic activity of QC. The mechanism involved in promoting angiogenesis was studied with real-time PCR. Results A total of 12 components in QC were identified based on standard compounds and references, including nine anthraquinones and three naphthoquinones . After treatment with QC, the PHZ-induced thrombosis in AB strain zebrafish larvae decreased to a certain degree, which we believe was related to its dosages, and the therapeutic effect within the 50–200 µg/mL QC treatment groups was especially prominent (P < 0.01, P < 0.001) compared to that in the PHZ model group. Similarly, QC also recovered the loss of the ISVs, which was induced by VRI in Flik zebrafish larvae, which have a certain dose-effect relationship. The pro-angiogenic activity of QC was also conspicuous (P < 0.01, P < 0.001) compared to that of the VRI model group. The following real-time PCR assay proved that QC significantly restored the VRI-induced downregulation of vWF, VEGF-A, kdrl, and flt-1 in Flik zebrafish (P < 0.05, P < 0.01, P < 0.001). Conclusions A total of 12 compounds from QC were analysed by UPLC-Q-TOF/MS. The data of the pharmacological experiments demonstrated that QC presented anti-thrombotic and pro-angiogenic activities in zebrafish, and the principal active components were likely anthraquinones and naphthoquinones. Thus, the current study provided a theoretical basis for the clinical use of Rubia cordifolia as a traditional Chinese medicine in promoting blood circulation and eliminating stasis.
研究领域:
药理学
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民族药理学
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斑马鱼生物学
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传统中药
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化学分析
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF CHROMATOGRAPHY A
·
2025
·
IF 4
Yutong Sun,Qi Liu,Zhe Wang,Jinlan Zhang
Polyethylene glycol (PEG) is one kind of polymeric pharmaceutical excipient widely used in pharmaceutics. The critical quality attributes (CQAs) are essential to their physicochemical properties and functions. However, there is no effective strategy to rapidly and simply analyze PEG multi-CQAs. Herein, a novel strategy was developed to simultaneously evaluate four PEG CQAs including average degree of polymerization, average molecular weight, weight-average molecular weight and polydispersity based on comprehensive identification and mathematical models of PEG components. In this strategy, an ultra-high-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UHPLC-Q-TOF/MS) method was established and different types and concentrations of mobile phase additives were optimized to overcome the mass discrimination effect of PEG components. MS data was deconvoluted by molecular feature extraction to identify PEG components with multi-charged quasimolecular ions. A total of 168 PEG components were identified in PEG mixture samples. Mathematical models were established based on the logarithmic relation between the degree of polymerization and retention time and a theoretical database including 220 detected and predicted PEG components was constructed to rapidly recognize and identify PEG components in PEG excipients and preparations samples. The calculation formulae for multi-CQAs using UHPLC-Q-TOF/MS analysis results were created, then the strategy workflow to evaluate multi-CQAs was established and validated by PEG standards, showing high efficiency for quality control of PEG excipients and their preparations.
研究领域:
药学
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分析化学
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产品关联
DOI
PubMed
高影响因子
LWT-FOOD SCIENCE AND TECHNOLOGY
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2026
·
IF 7.1
Qingqing Xu,Qian Zou,Lei Zheng,Dongming Lan,Menglei Yan,Weifei Wang,Yonghua Wang
A rapid, reduced-error sn -2 fatty acid determination method is vital. • A separation-free method for sn -2 fatty acid composition was built. • Validation for new method was done by comparison with conventional method. Positional distribution of fatty acids determines the nutritional value of edible oils, and can be reflected by the sn -2 fatty acid composition. Traditional determination methods generally involve three steps: hydrolysis, separation, and gas chromatography analysis. The separation process is complex and consumes large amounts of organic solvents. To address this issue, we developed a separation-free method. In this approach, triacylglycerol oils were first hydrolyzed by a sn -1,3 regioselective lipase, which retains the first step of the traditional method. The fatty acids originally esterified at the sn -2 position are retained and form 2-monoacylglycerol, and the 2-monoacylglycerol composition has conventionally been considered as the sn -2 fatty acid composition. However, we also took into account that the majority of 1-monoacylglycerol in the hydrolysate actually originate from acyl migration of 2-monoacylglycerol. We propose that the fatty acid composition of monoacylglycerols in the hydrolysate directly represents the sn -2 fatty acid composition. A UPLC-Q-TOF-MS-based method for directly determining the composition of monoacylglycerols was developed, with mass spectrometry parameters and formic acid concentration in the mobile phase optimized, followed by method validation. Finally, the new method was applied to various triacylglycerol oils and compared with the traditional method to confirm its validity.
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DOI
高影响因子
JOURNAL OF SEPARATION SCIENCE
·
2026
·Vol. 49
·期 6
·e70464
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IF 3.6
Jiajie Wang,Jiong Chen,Xiaoyu Ju,Fendi Liu,Weili Yu,Lingling Huang,Jiexin Qiu,Shan Jia,Chunying Wang,Congkun Xiang,Qian Sun
Viscum coloratum (Kom.) Nakai, a widely distributed hemiparasitic medicinal plant in Asia, exhibits host-influenced metabolic traits that remain inadequately characterized. To further investigate this issue, an untargeted metabolomics approach was employed to comprehensively delineate host-dependent metabolic variation. Ultrahigh-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UHPLC–Q-TOF-MS/MS), a powerful analytical platform for untargeted metabolomics, was used to examine samples collected from two host species in Hubei Province, China. Differential metabolites were screened through multivariate chemometric analysis and characterized using an integrated annotation strategy to ensure systematic and reliable identification. Sixty-eight differential constituents were annotated and mainly assigned to phenylpropanoids, polyketides, lipids and lipid-like compounds, and organic acids and derivatives. These classes represented the major metabolic groups associated with host-dependent variation among the samples analyzed in this study. Furthermore, an exploratory 2,2′-azinobis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) assay revealed significant differences in antioxidant capacity between the two groups, suggesting that host plants may influence the pharmacologically relevant properties of V. coloratum . These findings highlight the importance of considering host factors in its quality control, provide a comprehensive framework for differential metabolite identification, and enhance the understanding of the metabolic characteristics of V. coloratum .
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PubMed
高影响因子
危险品化学品经营许可证（带存储）