CHEMISTRY & BIODIVERSITY
·
2026
·Vol. 23
·期 5
·e71293
·
IF 2.9
Xiaoli Wen,Xinyuan Zhang,Wen Fang,Hongning Liu,Fangyan Cai
Hepatocellular carcinoma (HCC) is one of the most prevalent malignant tumors worldwide. Both experimental and clinical studies confirm the anti-HCC effects of Yiguanjian ( YGJ ), though its material basis and pharmacological mechanisms remain unclear. This study integrated UHPLC-Q-TOF-MS with network pharmacology, molecular docking, and MDS to explore YGJ ’s potential anti-HCC mechanisms and active ingredients. In vitro analysis identified 96 chemical constituents in the YGJ extract, while network pharmacology revealed 57 potential targets and 51 bioactive compounds related to HCC treatment. The top nine key targets were AKT1, CTNNB1, EGFR, IL6, STAT3, BCL2, CASP3, MMP9, and TNF-α; the top seven active compounds included kaempferol, quercetin, luteolin, senkyunolide O, jasmolone, azaron, and dihydroartemisinin. These components may regulate HCC cell processes like gene expression, signal transduction, proliferation, apoptosis, and angiogenesis through pathways such as PI3K-Akt, TNF signaling pathway, and HIF-1 signaling pathway. Molecular docking and MDS showed that kaempferol, quercetin, luteolin, and dihydroartemisinin bind favorably to TNF-α, MMP9, BCL2, and IL6 proteins. Therefore, these proteins may serve as YGJ ’s therapeutic targets, while the compounds contribute to its pharmacological effects. Graphical This study utilized UHPLC-Q-TOF-MS integrated with network pharmacology, molecular docking, and molecular dynamics simulations (MDS) to explore the potential mechanisms and active ingredients of Yiguanjian ( YGJ ) for liver cancer treatment, thereby providing reference for identifying active substances and elucidating pharmacological mechanisms underlying YGJ ’s therapeutic effects against liver cancer.
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DOI
PubMed
高影响因子
CYTOTECHNOLOGY
·
2026
·Vol. 78
·期 3
·122
·
IF 2.2
Yang KaiYu,Li QingSong
To systematically characterize the chemical constituents and serum metabolites of Qijingmingmu decoction (QJMM) and to explore its potential anti-aging mechanisms using an integrated strategy combining UPLC-Q-TOF-MS and network pharmacology. The chemical components of QJMM were identified using UPLC-Q-TOF-MS. Rats were administered QJMM at different doses, and serum samples were collected for metabolite profiling. The absorbed prototype components and metabolites were analyzed. Potential targets of QJMM were predicted using public databases, and protein–protein interaction (PPI) analysis, Gene Ontology (GO), and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were performed. A total of 66 compounds were identified in QJMM, and 38 metabolites were detected in rat serum, including both prototype compounds and their transformed products. Several representative metabolites, such as dihydroferulic acid 4-O-glucuronide, ferulic acid sulfate, and wedelolactone glucuronide, were identified as key in vivo components. Network pharmacology analysis suggested that QJMM may exert anti-aging effects by regulating multiple targets, including RELA, ESR1, TNF, and HSP90AB1, and modulating signaling pathways such as the NF-κB, TNF, and HIF-1 pathways. This study provides a preliminary characterization of the chemical and metabolic profiles of QJMM and offers insights into its potential multi-target mechanisms underlying anti-aging effects.
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PubMed
高影响因子
FOOD CHEMISTRY
·
2021
·
IF 7.514
Rui Li,Zuli Sun,Yongqiang Zhao,Laihao Li,Xianqing Yang,Jianwei Cen,Shengjun Chen,Chunsheng Li,Yueqi Wang
Thermal processing is a common processing method for tilapia which has an important impact on the quality and characteristics of fish meat. This study aimed to investigate changes in the metabolites of tilapia fillets after thermal processing. In this work, we used a UHPLC-Q-TOF-MS/MS metabolomics method to identify and screen differential metabolites. A total of 249 metabolites were identified from tilapia fillet samples, 24, 29 and 24 differential metabolites were screened from steaming/raw, boiling/raw and air frying/raw groups, respectively. Thermal processing significantly changed the quality of tilapia fillets, and the contribution of amino acids, phospholipids and nucleotides to different metabolites was large and had important impacts on the taste and nutrition of tilapia fillets. Metabolomics is an effective method for quality detection of thermal processing in aquatic products. This study provides the theoretical basis for the selection of optimized processing methods for tilapia.
研究领域:
食品科学
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生物化学
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DOI
PubMed
高影响因子
ANALYTICA CHIMICA ACTA
·
2019
·
IF 5.256
Fangbo Xia,Ruibing Feng,Feng-Guo Xu,Huanxing Su,Chengwei He,Yuan-Jia Hu,Jian-Bo Wan
Phospholipid fatty acids play the crucial role in biophysical properties and the function of cellular membranes. In the present study, an accurate and sensitive method was developed to quantify phospholipid fatty acids in biological samples by using chemical isotope labeling coupled with atmospheric pressure gas chromatography quadrupole-time-of-flight mass spectrometry (APGC/Q-TOF MS). APGC, a soft ionization source, was operated under proton-transfer condition by introducing methanol into the ionization source as a modifier, which provided high quantifiable molecular ion peaks to substantially enhance the sensitivity. Fatty acid standards were methylated with methanol- d 4 to yield FAMEs- d 3 that were used as one-to-one internal standards to ensure accurate quantification. Thirty fatty acids in phospholipids were accurately quantified in wide linear range with limit of quantification ranging from 84.6 to 113.2 pg/mL. The newly developed method was successfully applied to quantify phospholipid fatty acids in brain and liver tissues from both fat-1 and WT mice. This method might be expanded to quantify free fatty acids or other conjugated fatty acids in biological samples or other matrices.
研究领域:
生物化学
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分析化学
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医学
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PubMed
高影响因子
Chinese Medicine
·
2020
·Vol. 15
·期 1
·1-19
·
IF 2.96
Chang Shanquan,Wang Mei,Tian Yushan,Qi Jin,Qiu Zhixia
Background Zengye decoction (ZYD) has been widely used in the treatment of type 2 diabetes mellitus (T2DM). Exploring the fate of various components of ZYD in vivo is of considerable significance for pharmacological research and molecular mechanism elaboration. However, the systematic analysis on the metabolic behavior of chemical components of ZYD in T2DM rats has not been reported. Methods To screen and characterize the complex chemical compositions of ZYD, and metabolism fate in plasma, urine, bile, and feces of T2DM rats, the model of T2DM rats was prepared. A rapid procedure using high-performance liquid chromatography coupled with electrospray ionization quadrupole time of flight tandem mass spectrometry (HPLC-ESI-Q-TOF–MS/MS) was established. Data were acquired and analyzed by Agilent MassHunter Workstation Qualitative Analysis software version B.07.00 and PCDL manager B.07.00. Results A total of 80 compounds were identified or tentatively characterized in ZYD, 31 more than previously detected. Besides, 36 prototype components and 49 metabolites of ZYD were found and characterized in T2DM rats, and the proposed fragmentation pathways and possible metabolic behaviors of the main types of compounds were described. Conclusions This study developed the understanding of the composition of ZYD as well as the cleavage rules and metabolic pathways of the prototype compounds. Besides, this study provided abundant data for further research and for study of the metabolism of traditional Chinese medicine prescriptions.
研究领域:
药理学
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中医药
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分析化学
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PubMed
高影响因子
RSC Advances
·
2016
·Vol. 6
·期 111
·109730-109741
·
IF 3.289
Yi Tao,Dandan Su,Yingshan Du,Weidong Li,Baochang Cai,Liuqing Di,Liyun Shi,Lihong Hu
Tyrosinase is the rate-limiting enzyme for controlling the production of melanin. A very precise, sensitive and convenient solid-phase extraction based approach was developed for extract and analysis of tyrosinase binders from San-Bai decoction. Tyrosinase binders were captured by using tyrosinase conjugated magnetic beads. The retained tyrosinase binders were dissociated and analyzed by high performance liquid chromatography and quadrupole-time-of-flight mass spectrometry. The powder X-ray diffraction (XRD), transmission electron microscopy (TEM), vibration sample magnetometer (VSM) and Fourier transform infrared (FT-IR) spectroscopy techniques were used for the characterization of tyrosinase conjugated magnetic beads. A variety of experimental conditions such as incubation temperature, buffer pH and ion strength, which may affect extraction yield, were optimized through Box–Behnken statistical design and response surface methodology by using paeoniflorin as a model compound. The optimal incubation conditions were as follows: wash times: 4, wash solvent: 10% acetonitrile–water, incubation time: 30 min, temperature: 34.84 °C, ion strength: 193.67 mM, pH: 6.98. The established approach was successfully applied for the extraction of tyrosinase binders from San-Bai decoction. The tyrosinase inhibitory assay was employed for validation of the activities of these identified binders. Fifteen tyrosinase inhibitors were identified, and nine of which, including benzoylpaeoniflorin, benzoyloxypaeoniflorin, galloylpaeoniflorin, paeonolide, oxypaeoniflora, albiflorin, ononin, mudanpioside C and apiopaeonoside, were reported for the first time.
研究领域:
分析化学
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药理学
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中药学
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生物化学
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DOI
高影响因子
Drug Design Development and Therapy
·
2022
·
IF 4.319
Yiting Luo,Jin Wu,Yingchao Liu,Yan Shen,Fangyuan Zhu,Jiaqian Wu,Yuyao Hu
Purpose Shaoyao decoction (SYD) is a traditional Chinese medicine used to treat ulcerative colitis (UC). The exact mechanism of action of SYD in UC treatment is still unclear. Here, we examined the therapeutic effects of SYD in mice with dextran sulfate sodium (DSS)-induced colitis and explored the underlying mechanism. Methods The experimental group was divided into normal control, UC, and SYD treatment groups. The UC model of C57BL/6 mice was induced using 3% (w/v) DSS for 7 days. SYD was orally administered for 7 days. The proximal and distal colonic metabolic profiles were detected using quadrupole-time-of-flight mass spectrometry-based untargeted metabolomics. Results SYD significantly increased weight, reduced disease activity index scores, and ameliorated colon length shortening and pathological damage in mice. In the distal colon, SYD increased the abundance of phosphatidic acid and lysophosphatidylethanolamine and decreased the abundance of lactosylceramide, erythrodiol 3-palmitate, and lysophosphatidylcholine. In the proximal colon, SYD increased the abundance of palmitic acid, cyclonormammein, monoacylglyceride, 13S-hydroxyoctadecadienoic acid, and ceanothine C and decreased the abundance of tetracosahexaenoic acid, phosphatidylserine, and diglyceride. Conclusion Our findings revealed that SYD could alleviate UC by regulating metabolic dysfunction, which provides a reference for further studies on SYD.
研究领域:
中药学
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代谢组学
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消化系统疾病
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DOI
PubMed
高影响因子
Food Bioscience
·
2024
·
IF 4.8
Hui-Bin Jiang,Pan Nie,Zi-Han Lin,Chuang Zhu,Ling-Yue Zhong,Fen-Fen Wei,Yan Wu,Li-Hua Song
Fermentation is a commonly used technique that can effectively enrich bioactive compounds, and further enhance the bioactivity of food. To effectively enrich polyphenols and flavonoids, the quinoa and black barley were co-fermented with Lactobacillus kisonensis in present study. The in vitro antioxidant bioactivities and inhibition rate on key enzymes related with glucose metabolism of the co-fermented cereals were evaluated; the secondary metabolites such as polyphenol and flavonoid were identified by UPLC-Q-TOF-MS E -untargeted metabolomics technique, and the KEGG (Kyoto Encyclopedia of Genes and Genomes) pathways were primarily analyzed. The results showed that the content of protein in the precipitate, as well as soluble and total dietary fiber, significantly increased ( p < 0.05) in the co-fermented quinoa with black barley compared to the fermentation of quinoa or black barley alone or to the un-fermentation groups. The total contents of polyphenol and flavonoid in the co-fermented grains were significantly increased by 55.65% and 25.90%, respectively, compared with the un-fermentation group ( p < 0.05). Elevated levels of polyphenol flavonoids, such as coumaric acid, (2R,3R)-Taxifolin7- O -α- l -rhamnopyranosyl-(1→6)-β- d -glucopyranoside and ferulic acid sodium, contributed to the significant improvement in in vitro bioactivities, such as antioxidant capacity and inhibitory activity on α-amylase and α-glucosidase. Correlation analysis revealed positive associations between 9 polyphenols and flavonoids in the supernatant and 12 in the precipitate with these in vitro bioactivities mentioned above. The enrichment of these metabolites is mainly involved in biosynthesis of flavonoid, anthocyanin, and phenylpropanoid. In summary, our study suggests that co-fermentation of quinoa and black barley is a promising approach to enhance the bioactivity of grains.
研究领域:
食品科学
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营养学
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生物化学
·
微生物学
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代谢组学
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DOI
高影响因子
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
·
2024
·
IF 3.1
Fangqi Cao,Shuchen Yu,Xiujuan Chen,Lu Xiao,Tingting Qiu,Xiru Wang,Daiwen Zhang,Xiaoliang Yuan,Ping Shi
Synthetic cannabinoids (SCs) are an evolving class of new psychoactive substances (NPS) with structurally various compounds that are increasing over the past few years. Therefore, they are initially hard to identify because of the lack of analytical information. Moreover, there is little to no information regarding the pharmacology of these compounds despite human abuse. In the present study, gas chromatography-mass spectrometry (GC-MS), ultrahigh-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF MS), and nuclear magnetic resonance (NMR) spectroscopy were used to identify the structure of three compounds obtained from seized materials. The pharmacological properties of these compounds were evaluated by subsequent behavioral testing, including von Frey and cold allodynia tests. The results indicated that these compounds were determined to be 2-(1 H -indazole-3-carboxamido)-3,3-dimethylbutanoate (MDMB-INACA), N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1 H -indazole-3-carboxamide (ADB-INACA), and N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-hexyl-1 H -indazole-3-carboxamide (ADB-HINACA) via GC-MS, UPLC-Q-TOF MS and NMR analysis, and they can attenuate mechanical and cold allodynia induced by paclitaxel in rats with peripheral neuropathy. Compared with MDMB-INACA and ADB-HINACA, ADB-INACA showed better analgesic effects on paclitaxel-induced peripheral neuropathy (PIPN) in rats, and its effect was similar to that of the positive drug N′-(1-hexyl-2-oxoindolin-3-ylidene) benzohydrazide (MDA-19).
研究领域:
药理学
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毒理学
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分析化学
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DOI
PubMed
高影响因子
Food Bioscience
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2025
·
IF 5.9
Yixuan Wang,Songyu Yang,Shengbin Chen,Yingbing Zuo,Xiaoyu Mu,Hongmei Zhou,Yufei Yao,Xiaoping Peng,Wenjuan Li
This study aimed to explore the anti-tumor activity and mechanisms of the ethanol-soluble acidic components (ESAC) of Camellia oleifera cake through a combination of network pharmacology, in vitro and in vivo studies, and metabolomics based on UPLC-Q-TOF/MS. Additionally, the potential application of ESAC in combination with PD-1 inhibitors was explored. In this work, our results demonstrated that ESAC exhibited anti-tumor activities mediated by regulated cell death (RCD), which were associated with apoptosis, pyroptosis, and ferroptosis. UPLC-Q-TOF/MS-based serum metabolomics revealed that metabolic disorders were occurred in tumor group when compared to control group. In contrast, ESAC significantly inhibited abnormal energy metabolism including glycolysis, tricarboxylic acid cycle, and amino acid metabolism. Consequently, hexokinase and malate dehydrogenase, key enzymes of energy metabolism, were determined, and data showed that treatment of tumor mice with ESAC significantly suppressed activities of these metabolic enzymes when compared to tumor group, confirming that mitigating metabolic disorders contributed to the anti-tumor activities of ESAC. Moreover, ESAC could also reduced PD-L1 expression in tumor tissue, which was similar to the effect of PD-1 inhibitor. Furthermore, combination treatment with ESAC and PD-1 inhibitor was superior to either treatment alone, and it enhanced pyroptosis through the NLRP3/Caspase-1/GSDMD pathway. Together, we concluded that metabolic correction and PD-L1 inhibition were the critical mechanisms to exert anti-tumor activities of ESAC.
研究领域:
药理学
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肿瘤学
·
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
·
2022
·
IF 3.318
Yuting Wang,Xin Sun,Jingwen Qiu,An Zhou,Pengbo Xu,Yarong Liu,Hongfei Wu
Atherosclerosis (AS) is a metabolic disorder commonly correlated with a high-fat diet (HFD). There are many endogenous metabolic changes associated with AS development. Gualou-Xiebai (GLXB) is a traditional Chinese medicine herb pair that has been used to treat AS. However, the mechanism of GLXB herb pair on the process of AS is still essentially unknown. In this study, aortic histopathological examination and biochemical analyses were used to validate the anti-atherosclerotic effects of GLXB herb pair on ApoE -/- mice during the disease course of AS. The mechanism of GLXB herb pair were performed by metabolomics approach based on ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UHPLC-Q-TOF-MS). As a result, GLXB herb pair has protective effects on AS lesion development and improves blood lipid levels in ApoE -/- mice. A total of 34, 39, and 49 metabolites were found to be profoundly altered in the 9-week, 14-week, and 19-week model groups compared with the corresponding control groups. Among them, 16, 18, and 18 metabolites showed a trend toward normal levels after pharmacological intervention. Metabolic pathway analysis found that GLXB herb pair mainly affects glycerophospholipid metabolism, pentose and glucuronate interconversions in 9 weeks; linoleic acid metabolism, cysteine and methionine metabolism, and arachidonic acid metabolism in 14 weeks; arachidonic acid metabolism and pentose and glucuronate interconversions in 19 weeks. The results demonstrated that GLXB herb pair mainly played a therapeutic role by regulating glycerophospholipid metabolism and pentose and glucuronate interconversions in the whole process of AS.
研究领域:
药理学
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代谢组学
·
心血管疾病
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DOI
PubMed
高影响因子
JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
·
2016
·
IF 2.687
Xia Wu,Han Cao,Lifang Zhao,Jianao Song,Yuqi She,Yifan Feng
Non-destructive proton nuclear magnetic resonance ( 1 H NMR) spectroscopy and highly sensitive ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry (U-HPLC/Q-TOF-MS) coupled to data processing methods were applied to analyze the metabolic profiling changes of glycerophospholipids (GPLs) in RAW264.7 cells from inflammation to prognosis. Analysis of 1 H NMR was shown that the models were grouped successfully, illustrating that all of them had significant differences. Based on the highly simple, accurate, non-targeted and non-destructively advantages of 1 H NMR, it could be used as a new screening tool of anti-inflammatory drugs in the metabolic profiling of GPLs. 58 GPLs were identified by U-HPLC/Q-TOF-MS, and 19 components were firstly identified in this study compared with our previous results. In addition, ten potential biomarkers were proved, of which phosphatidylcholine (PC) (16:0/18:1) and (18:0/18:1) changed consistently in three drug-induced groups and might be the important biomarkers. Compared with 1 H NMR, U-HPLC/Q-TOF-MS showed higher sensitivity and specificity and was more suitable for the determination of biomarkers apart from the deficiency of time-consuming sample preparation steps and unambiguous metabolite identification. Therefore, it is feasible to analyze the changes of GPLs during inflammation by combining 1 H NMR spectroscopy with U-HPLC/Q-TOF-MS. The metabolic profiling of GPLs provides valuable evidence for inflammation diagnosis and prognosis, and might unravel the mechanisms involved in inflammation progression.
研究领域:
代谢组学
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药理学
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生物化学
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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）