JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
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2020
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IF 4.192
Baolin Wang,Yimeng Lu,Xiaolong Hu,Jiahao Feng,Wei Shen,Rong Wang,Hao Wang
Amentoflavone, a biflavonoid occurring in many edible supplements, possesses some bioactivities, including antioxidant, anti-inflammation, antitumor, and neuroprotective activities. In the present study, an ultrahigh-performance liquid chromatography coupled to quadrupole time-of-flight tandem mass spectrometry (UHPLC-Q-TOF-MS/MS) method, combined with a three-step analytical strategy, was employed to identify metabolites in vivo (rat plasma, bile, urine, and feces) and in vitro (rat liver microsomes and rat intestine microsomes). A total of 39 metabolites in rats and nine metabolites in rat microsomes were elucidated by UHPLC-Q-TOF-MS/MS analysis, and the chemical structure of some isomers was further assigned by calculated Clog P values. Oxidation, internal hydrolysis, hydrogenation, methylation, sulfation, glucuronidation, glucosylation, O-aminomethylation, and degradation were the major metabolic pathways of amentoflavone. Noteworthy, O-aminomethylation and glucosylation could be considered as unique metabolic pathways of amentoflavone. This was the first report on metabolite identification of amentoflavone in vivo and in vitro, and the metabolic findings offer novel and valuable evidence for an in-depth understanding of the safety and efficacy of amentoflavone.
研究领域:
药理学
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分析化学
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DOI
PubMed
高影响因子
MOLECULES
·
2022
·Vol. 27
·期 23
·8315
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IF 4.927
Qinglei Wang,Rong Wang,Cheng Zheng,Linlin Zhang,Hong Meng,Yi Zhang,Linke Ma,Bilian Chen,Juanjuan Wang
Bombyx batryticatus(BB) is an anticonvulsant animal medicine in traditional Chinese medicine (TCM) and acts on the central nervous system. This research aimed to study the anticonvulsant effects of different polarity fractions of extracts from BB and to explore the components conferring anticonvulsant activity. Materials and methods: Crude extracts of BB at 20 g/kg were divided into different polarity fractions (petroleum ether, chloroform, ethyl acetate, water) and were administered to groups of mice before injecting pentylenetetrazol (PTZ) to induce convulsions. The animals were placed in chambers, and their behaviors were recorded for 30 min following the injection. Latency time, percent of protection, convulsion, convulsion rate, and convulsion score were determined for these mice. The compounds present in the different fractions were analyzed, and those from the fraction that conferred anticonvulsant activity were identified by high-performance liquid chromatography-quadrupole-time-of-flight mass spectrometry (UHPLC-Q-TOF MS) and molecular networking (MN). The chloroform extract fractions (B-C) clearly increased the seizure latency time and protection percentage and decreased the convulsion percentage compared to the control group. The anticonvulsant effect of other extract fractions was not significant. Our study shows that the chloroform extract fractions (B-C) of BB have a significant anticonvulsant effect. We also identified 17 compounds including lumichrome, pheophorbide A, and episyringaresinol 4′-O-beta-d-glucopyranose that were found for the first time. The results of this study may lay the groundwork for studying compounds derived fromBombyx batryticatusand their anticonvulsant effect.Keywords:Bombyx batryticatus;anticonvulsant activity;different polar fractions;UHPLC-Q-TOF-MS/MS;molecular networking
研究领域:
药理学
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中药学
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神经科学
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PubMed
高影响因子
RAPID COMMUNICATIONS IN MASS SPECTROMETRY
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2022
·Vol. 36
·期 20
·e9358
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IF 2.586
Donghai Xu,Fangfang Pan,Hao Ruan,Nan Sun
Rationale Hydroxychloroquine sulfate is effective in the treatment of malaria and autoimmune diseases and as an antiviral drug. However, unreported impurities are often detected in this drug, which pose a health risk. In this study, the structures of hydroxychloroquine and six unknown impurities were analyzed using ultra-high-performance liquid chromatography-quadrupole/time-of-flight-tandem mass spectrometry (UHPLCQ/TOF/MS/MS), and the structures were characterized using liquid chromatography-solid-phase extraction-nuclear magnetic resonance (LC-SPE-NMR) spectroscopy. Methods An Agilent InfinityLad Poroshell HPH-C18 column (100 × 4.6 mm, 2.7 μm) was used. For the analysis of hydroxychloroquine and six unknown impurities, the mobile phase was 20 mM ammonium formate aqueous solution and methanol/acetonitrile (80:20, v/v) using gradient elution. Full-scan MS and MS 2 were performed to obtain as much structural information as possible. In addition, six unknown impurities were separated by semipreparative liquid chromatography and characterized using LC-SPE-NMR. Results The MS 2 fragmentation patterns of the impurities were investigated, leading to more structural information and an understanding of the fragmentation pathways of the impurities. The structures of the unknown impurities were confirmed using NMR. In addition, some possible pathways of the formation of the impurities in the drugs were outlined, and these impurities were found to be process impurities. Conclusions Based on the identification and characterization of these impurities, this study also describes the cause of the production of the impurities and provides insights for companies to improve their production processes and a scientific basis for the improvement of the related pharmacopoeias.
研究领域:
药学
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分析化学
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医学
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PubMed
高影响因子
Foods
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2020
·Vol. 9
·期 6
·770
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IF 4.092
Xiaoqin Wang,Chunhuan Li,María del Mar Contreras,Vito Verardo,Ana María Gómez-Caravaca,Chen Xing
Tree peonies (Paeonia ostiiandPaeonia rockii) are popular ornamental plants. Moreover, these plants have become oil crops in recent years. However, there are limited compositional studies focused on fatty acids. Therefore, this work aims to reveal compositional characteristics, regarding fatty acids, sterols, γ-tocopherol and phenolic compounds, of tree peony seed oils from all major cultivation areas in China, and to compare with herbaceous peony seed oil. For that, an integrative analysis was performed by GC-FID, GC-MS and UHPLC-Q-TOF-MS technologies. The main fatty acid was α-linolenic acid (39.0–48.3%), while β-sitosterol (1802.5–2793.7 mg/kg) and fucosterol (682.2–1225.1 mg/kg) were the dominant phytosterols. Importantly, 34 phenolic compounds, including paeonol and “Paeoniaglycosides” (36.62–103.17 μg/g), were characterized in vegetable oils for the first time. Conclusively, this work gives new insights into the phytochemical composition of peony seed oil and reveals the presence of bioactive compounds, including “Paeoniaglycosides”.Keywords:tree peony seed oil;fatty acids;sterols;phenolic compounds;UHPLC-Q-TOF-MS/MS
研究领域:
植物化学
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食品科学
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分析化学
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DOI
PubMed
高影响因子
Biomed Research International
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2020
·Vol. 2020
·期 1
·5084057
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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 Chemistry-X
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2023
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IF 6.1
Zhuoting Liu,Yunfang Ping,Lumei Zhang,Jingran Zhang,Ann Van Schepdael,Xu Wang
In this study, a ligand fishing method was developed to screen potential indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors from coffee extracts by immobilization of IDO1 enzyme on amino-modified magnetic nanoparticles combined with UHPLC-Q-TOF-MS/MS analysis. Parameters including enzyme concentration, immobilization time, the pH of glutaraldehyde and the amount of magnetic nanoparticles were optimized. The results indicated that immobilized IDO1 could be reused 5 times and was stable during storage for 7 days. Several IDO1 ligands were captured by incubating immobilized IDO1 with coffee extract, of which 10 showed an obvious difference comparing to non-conjugated bare nanoparticles. In vitro inhibitory activity was further performed by CE analysis, in which ferulic acid and chlorogenic acid had better IDO1 inhibitory activity, with IC 50 value of 113.7 μM and 307.5 μM. These results demonstrate that this method provides an effective platform for identifying and screening IDO1 inhibitors from natural products.
研究领域:
生物化学
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药物化学
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分析化学
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PubMed
高影响因子
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
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2019
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IF 2.983
Runjing Zhang,Tao Huang,Qiuyu Zhang,Yufeng Yao,Changhui Liu,Chaozhan Lin,Chenchen Zhu
Intrahepatic cholestasis is a clinical syndrome of liver damage with systemic circulation and intrahepatic accumulation of excessive toxic bile acids without effective therapeutic methods so far. Xiaoyan Lidan Formula (XYLDF), a traditional Chinese prescription, has long been clinically applied for hepatobiliary disorders due to cholestasis. But its mechanism remains unknown. In this study, a non-targeted metabolomics approach based on UHPLC-Q-TOF-MS/MS combined with a bile acids (BAs) - targeted metabolomics approach based on UHPLC-MS/MS were performed to elucidate the functional mechanisms of XYLDF on α-naphthylisothiocyanate(ANIT)-induced intrahepatic cholestasis rats. The results showed that a total of 39 endogenous metabolites with significant difference (VIP > 1.00, P < 0.05) were identified as biomarkers of ANIT-induced intrahepatic cholestasis in rats. After treatment by XYLDF, 22 biomarkers were reversed to the control-like levels, which involved in primary BA biosynthesis, bile acid metabolism and excretion, steroids metabolism, retinol metabolism, starch and sucrose metabolism, inter conversions between pentose and glucoronate as well as arachidonic acid metabolism. Meanwhile, the results of contents variation of BAs in liver and serum showed that both hydrophilic and hydrophobic BAs were markedly increased in the model rats, while XYLDF treatment could restore the increase induced by ANIT, which suggested that one of the mechanisms of XYLDF on cholestasis referred to regulation of metabolic homeostasis of cholic acid.
研究领域:
药理学
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肝病学
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代谢组学
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中医药
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DOI
PubMed
高影响因子
JOURNAL OF SEPARATION SCIENCE
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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
Arabian Journal of Chemistry
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2022
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IF 6.212
Xin Liu,Hao Cai,Minjie Niu,Hui Yu,Mengqing Wang,Hui Zhu,Gang Cao,Ke Pei,Yu Duan,Jiantao Song
Fructus Corni (FC), as a promising Chinese medicinal herb, has aroused considerable interest. Generally, FC needs to be processed according to the limited standard policy in China before clinical application, while the investigations on the specific processing methods (such as wine steaming or high-pressure wine steaming) are unclear. A comprehensive metabolomics strategy based on integrated non-targeted metabolomics and targeted glycomics in this paper was implemented to investigate the influences of the different processing technologies such as steaming, wine steaming, high-pressure steaming, high-pressure wine steaming, wine immersion, and wine stir-frying on FC, respectively. UHPLC-Q-TOF-MS/MS was employed for identifying and distinguishing the secondary metabolites. A total of 85 components were identified in all groups. The results of PCA score plots showed that the crude and processed samples had a complete separation, and wine steamed and high-pressure wine steamed samples could be a category, indicating that the two processed products had a similar quality. Multiple chromatography including HPLC (C 18 )-PDA, HPLC (NH 2 )-ELSD, and HPGPC-ELSD was used for determining the molecular weight distributions, the monosaccharide compositions of polysaccharides, and the contents of free monosaccharides and oligosaccharides. The results indicated that the content and composition of saccharides were different in crude and different processed FC. The polysaccharides were composed of fucose, arabinose, galactose, glucose, galacturonic acid, mannose and rhamnose, and the free monosaccharides were composed of fucose, arabinose, galactose, glucose, mannose, rhamnose and fructose in all FC samples. The PCA score plots of the glycomics indicated that the crude and high-pressure wine steamed FC could be a category, showing that the two groups had similar chemical compositions. Ultimately, the simulation processing experiments indicated that the transformation of morroniside, polysaccharides, oligosaccharides, fructose, and glucose to 5-HMF through the reactions of dehydration and deglycosylation was the potential mechanism of enhancing the effects by processing. Conclusionly, the saccharides should be investigated as thoroughly as the secondary metabolites, and the high-pressure wine steamed FC could be an alternative to wine steamed FC.
研究领域:
药用植物学
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代谢组学
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食品科学
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中医药
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产品关联
DOI
高影响因子
BIOMEDICAL CHROMATOGRAPHY
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2025
·Vol. 39
·期 7
·e70146
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IF 1.7
Ling Yuan,Xiao Liang,Huan Wu,Wenmin Wang,Liye Xu,Yulin Feng,Wugang Zhang
Jing Dai Ning Jiao Nang (JDNJN), a traditional Miao medicine from Guizhou Province, demonstrates clinical efficacy in treating gynecological disorders like dysmenorrhea but lacks mechanistic clarification. This study investigated JDNJN's anti-cervicitis effects and pharmacological basis using a 25% phenol mucilage-induced rat cervicitis model. The efficacy of JDNJN was evaluated through pathological examination, peripheral blood tests, HE staining, and ELISA assays. UHPLC-Q-TOF-MS/MS was used to analyze the chemical components of JDNJN, as well as prototype compounds and metabolites in the plasma, urine, and feces of rats after administration. The results showed that JDNJN ameliorated cervicitis-induced alterations in body weight, vulvar inflammation, organ index, white blood cell count, and cervical tissue structure in rats, and exerted therapeutic effects by regulating inflammatory cytokines. Additionally, 98 compounds were identified in JDNJN, primarily flavonoids, with 17 prototype compounds and 60 metabolites detected post-administration. Key metabolic pathways included deoxygenation, hydroxylation, methylation, hydroxylation combined with methylation, and sulfation. These findings establish the anti-inflammatory effect of JDNJN on cervicitis and clarify its pharmacodynamic material basis. This study provides foundational evidence for further exploration of JDNJN's active components and molecular mechanisms.
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PubMed
高影响因子
LWT-FOOD SCIENCE AND TECHNOLOGY
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2020
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IF 4.006
Shanshan He,Xin Liu,Yanling Wang,Jianhua Xie,Heng Gao,Xiujiang Li,Zhibing Huang
Monascus mold produces useful bioactive compounds such as Monascus pigments, monacolin K, and ergosterol . In this study, metabolomics analysis was used to investigate the metabolic profile changes in Monascus aurantiacus Li AS3.4384 (MALA) induced by genistein at different fermentation times using UHPLC-Q-TOF-MS/MS. The addition of genistein was found to not only reduce citrinin but also suppress significant differential metabolites. A total of 21 significant differential metabolites were involved in the most significant metabolic pathways (impact >0.1). These metabolites affected the aspartic acid , glutamic acid pathway, tricarboxylic acid (TCA) cycle, pyruvate synthesis pathway, and lysine degradation pathway. Thus, the addition of genistein may change the precursor for citrinin synthesis of Monascus . These findings provide significant insight into the Monascus metabolic pathways affected by genistein and will help to improve the quality control and safety of Monascus in food and supplements.
研究领域:
食品科学
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微生物学
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代谢组学
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产品关联
DOI
高影响因子
JOURNAL OF ETHNOPHARMACOLOGY
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2022
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IF 5.195
Didi Ma,Lijun Wang,Yibao Jin,Lifei Gu,Guo Yin,Jue Wang,Xie-an Yu,Houshuang Huang,Zhen Zhang,Bing Wang,Yi Lu,Kaishun Bi,Ping Wang,Tiejie Wang
Ethnopharmacological relevance Rhodiola crenulata (Hook.f. & Thomson) H.Ohba has a long history of clinical application for the prevention and treatment of acute mountain sickness (AMS) in traditional Chinese medicine . However, gaps in knowledge still exist in understanding the underlying mechanisms of Rhodiola crenulata against AMS. Aims To address this problem, a comprehensive method was established by combining UHPLC-Q-TOF-MS/MS analysis and network pharmacology . Materials and methods The ingredients of Rhodiola crenulata were comprehensively analyzed using UHPLC-Q-TOF-MS/MS method. On this basis, a network pharmacology method incorporated target prediction, protein-protein interaction network, gene enrichment analysis and components-targets-pathways network was performed. Finally, the possible mechanisms were verified through molecular docking, in vitro and in vivo experiments. Results A total of 106 constituents of Rhodiola crenulata were charactered via UHPLC-Q-TOF-MS/MS. The 98 potentially active compounds out of 106 were screened and corresponded to 53 anti-AMS targets. Gene enrichment analysis revealed that hypoxia and inflammation related genes may be the central factors for Rhodiola crenulata to modulate AMS. Molecular docking revealed that TNF, VEGFA and HIF-1α had high affinities to Rhodiola crenulata compounds. Subsequently, Rhodiola crenulata extract was indicated to inhibit the protein expression level of TNF in hypoxia induced H9c2 cells. Lastly, Rhodiola crenulata extract was further verified to ameliorate heart injury and decreased the heart levels of TNF, VEGFA and HIF-1α in acute hypoxia-induced rats. Conclusions This study used UHPLC-Q-TOF-MS/MS analysis and a network pharmacology to provide an important reference for revealing the potential mechanism of Rhodiola crenulata in the prevention and treatment of AMS.
研究领域:
药理学
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分析化学
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分子生物学
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中医药学
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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）