TALANTA
·
2025
·
IF 6.1
Xian Li,Xinxin Wen,Zewei Luo,Xuejun Wang,Yilin Zhang,Jing Wei,Yonghui Tian,Rui Ling,Yixiang Duan
Breast cancer (BC) is the primary cause of cancer-related deaths in women. Currently, the discovery of biomarkers primarily relies on single platform, which might overlook other potential biomarkers and lead to inaccurate diagnoses. This study aims to: (1) expand the detection range of biomarkers through multiple analytical techniques, thereby improving the accuracy of BC diagnosis, and (2) analyze the metabolic pathways of the biomarkers to explore the metabolic mechanisms underlying BC. Urine samples from BC patients and healthy controls were analyzed using two techniques: Ultra-high performance liquid chromatography combined with Quadrupole-Exactive-Orbitrap mass spectrometry (UPLC-Q-Exactive Orbitrap-MS), and headspace solid-phase microextraction combined with gas chromatography-high resolution mass spectrometry (HS-SPME/GC-HRMS). Data from each platform was analyzed independently using both univariate and multivariate statistical approaches to identify candidate biomarkers. Subsequently, a mid-level data fusion approach was applied to integrate the candidate biomarkers identified by each platform. The fused data were used to construct orthogonal partial least squares discriminant analysis (OPLS-DA) models and random forest (RF) models, which were then compared against models based on individual platform. The fused RF and OPLS-DA models demonstrated enhanced diagnostic accuracy compared to the individual model. Integrating GC-HRMS and UPLC-Q-Exactive Orbitrap-MS achieved the best performance, with an AUC value of 0.967, sensitivity of 86.37 %, and specificity of 89.19 %. Metabolic pathway analysis revealed that 10 metabolic pathways exert an impact on BC. Four pathways—pyruvate metabolism, sulfur metabolism, taurine and hypotaurine metabolism, and tyrosine metabolism—were found to be associated with BC in both metabolomics and volatolomics studies, indicating that these pathways play pivotal roles in BC. This study confirmed the potential of merging multi-platforms to enhance the accuracy of BC diagnosis, offering new avenues for understanding the metabolic mechanisms of BC.
研究领域:
医学
·
代谢组学
·
生物信息学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
Frontiers in Pharmacology
·
2021
·
IF 5.811
Zuo Lihua,Liu Liwei,Yang Yantao,Yang Jie,Chen Min,Zhang Huafeng,Kang Jian,Zhang Xiaojian,Wang Jiabo,Sun Zhi
Prucalopride was widely used for chronic constipation, which is difficult to be adequately relieved by laxatives in adult patients in clinic. Due to the difficulty in metabolite identification, metabolic process of prucalopride had not been investigated in vivo. In this study, an efficient strategy was proposed for comprehensive metabolite profiling of prucalopride after oral administration in rat plasma, urine, and feces samples. This strategy was composed of five steps. First, the samples at multiple time points after oral administration were collected to increase the representativeness of the samples. Second, different sample preparation methods were investigated to obtain superior extraction efficiency. Third, the raw data of test sample and blank sample were acquired using ultra-performance liquid chromatography with Q-Exactive hybrid quadrupole–orbitrap high-resolution accurate mass spectrometry under the positive and negative full-scan/dd MS2 mode. Fourth, combined mass defect filter with background subtraction model in soft of compound discovery, all peaks were constructed to filter potential metabolites after retention time alignment and ion filtration, which could remove large amounts of interference ions. Besides, it can predict potential biotransformation, promoting to understand how to metabolize the drug. This provides multiple possibilities and prevents us conjecturing the potential metabolites blindly. Finally, the verification procedure was implemented through exporting the structure and MS2 spectrum to the analytical tool of Mass Frontier. The proposed strategy significantly improved the targeted detection and identification for metabolites in vivo. A total of 47 metabolites were tentatively characterized in the plasma, urine, and feces samples after oral administration of prucalopride. This study could provide a valuable reference for systematic metabolite profile of drug in vivo.
研究领域:
药理学
·
分析化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF FOOD SCIENCE AND TECHNOLOGY-MYSORE
·
2021
·Vol. 59
·期 6
·2339-2350
·
IF 2.701
Yang Yurong,Zhong Haiyan,Yang Ning,Xu Shuaizhe,Yang Tao
The pure culture fermentation has led to less flavorful rice wine and relatively lower bioactive substance level compared to traditional mixed culture fermentation; however, a pure strain is easily controlled by industrialized producers. The purpose of the present research was to screen a species of Rhizopus for improving the flavor deficiency and antioxidant function of sweet rice wine. Seven rice wine samples fermented with isolated strains were analyzed for their total phenolics, total flavonoids, peptide and antioxidant activity using spectrophotometry, as well as ethanol, ethyl acetate, β-phenethyl alcohol, and volatile alcohol contents measured by headspace gas chromatography (HS-GC), the further principal component analysis determined Rhizopus delemar rice wine better on aroma and antioxidant capacity. A comparison of phenolics profile between R. delemar and R. oryzae rice wines was made based on the measurement data of ultrahigh-performance liquid chromatography coupled with Q-exactive orbitrap mass spectrometry (UHPLC-QE-MS) data. Thirty-two phenolics were identified in sweet rice wine. Overall, the results presented in this study showed that a strain of R. delemar is available for the improvement of flavor and antioxidant activity in sweet rice wine, which has the great potential to be applied to industrialized products.
研究领域:
食品科学
·
微生物学
·
分析化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
Food Bioscience
·
2024
·
IF 4.8
Yanyan Zhang,Shengjun Ma,Haixia Li,Peizi Liu,Keyi Chen,Wei Cai
Research on Polygonatum cyrtonema Hua has focused extensively on its main active components, yet antioxidant peptides remained less explored. This study optimized the preparation process of antioxidant peptides from P. cyrtonema via protein hydrolysis using response surface methodology. The peptide mixture was separated into four fractions using ultrafiltration and G-25 gel chromatography, based on antioxidant capacity. Notably, the F2 exhibited significantly higher Fe 3 ⁺ reducing power (17.17%) and ABTS· radical scavenging rate (30.1%) compared to other fractions at the same concentration. Characterization by Nano-LC-Q Exactive Plus quadrupole Orbitrap MS revealed that F2 contained 11,704 peptides, markedly more than the endogenous (2,454) and crude protein peptides (2,334). Bioinformatics and molecular docking identified three peptides—QFLPF, FVPF, and FPNLF—as having the highest antioxidant potential. These peptides increased cell viability in oxidative damage-induced HepG2 cells by 6.39%, 14.51%, and 9.98%, respectively, compared to the model group. This study lays the groundwork for future mechanistic investigations into the antioxidant peptides of P. cyrtonema.
研究领域:
药理学
·
生物化学
·
分子生物学
·
分析化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF SEPARATION SCIENCE
·
2019
·Vol. 42
·期 11
·2069-2079
·
IF 2.516
Bo Yang,Yin Ying,Jie Zou,Shuyu Ge,Lihua Zuo
Dan-Huang-Qu-Yu capsule, a Chinese herbal medicine compound preparation, is widely used for chronic pelvic inflammatory disease. In this study, a rapid, selective, and sensitive microwave-assisted extraction ultra-high-performance liquid chromatography-Q Exactive quadrupole-orbitrap high-resolution mass spectrometry method was developed for analyzing its chemical compositions. A total of 85 compounds, including 22 flavonoids, 8 terpenoids, 5 quinones, 5 phthaleolactone, 23 organic acids, and 22 other compounds were identified from Dan-Huang-Qu-Yu capsule. Among them, 35 major compounds were unambiguously detected by comparing them with reference standards and selected as quality control markers, which were simultaneously determined in Dan-Huang-Qu-Yu capsule. The established method was successfully validated and applied for simultaneous determination of 35 bioactive compounds in Dan-Huang-Qu-Yu capsule from ten sample batches. The quantitative data of the analytes were analyzed by principal component analysis for quality assessment of Dan-Huang-Qu-Yu capsule. Six compounds (e.g., astragaloside IV, salvianolic acid B, ellagic acid, chlorogenic acid, N -butylidenephthalide, and luteolin) were screened out and regarded as chemical markers for quality control of Dan-Huang-Qu-Yu capsule. The established method has been proved to be a novel and useful tool for rapid research of Dan-Huang-Qu-Yu capsule. This research will provide reference for the scientific research of traditional Chinese medicines.
研究领域:
药理学
·
分析化学
·
中药研究
✓ 已验证
DOI
PubMed
高影响因子
Frontiers in Pharmacology
·
2021
·
IF 5.811
Bian Zhenhua,Zhang Wenming,Tang Jingyue,Fei Qianqian,Hu Minmin,Chen Xiaowei,Su Lianlin,Fei Chenghao,Ji De,Mao Chunqin,Tong Huangjin,Yuan Xiaohang,Lu Tulin
Purpose: This study aimed to investigate the potential mechanisms and related bioactive components of ZSS for the treatment of insomnia.Method: The insomnia model of rat induced by PCPA was established. After oral administration of ZSS extract, the general morphological observation, pentobarbital sodium-induced sleep test and histopathological evaluation were carried out. Network pharmacology, assisted by UHPLC-Q-Exactive-MS/MS analysis, was developed to identify the targets of ZSS in the treatment of insomnia, as well as the corresponding signaling pathways. In addition, we validated the identified targets and pathways by RT-qPCR and immunohistochemical analysis.Results: The pentobarbital sodium-induced sleep test, determination of 5-HT and GABA levles in hypothalamic tissues and HE staining showed that ZSS extract was an effective treatment for insomnia. Network pharmacology analysis identified a total of 19 candidate bioactive ingredients in ZSS extract, along with 433 potentially related targets. Next, we performed protein-protein interaction (PPI), MCODE clustering analysis, GO functional enrichment analysis, KEGG pathway enrichment analysis, and ingredient-target-pathway (I-T-P) sub-networks analysis. These methods allowed us to investigate the synergistic therapeutic effects of crucial pathways, including the serotonergic and GABAergic synapse pathways. Our analyses revealed that palmitic acid, coclaurine, jujuboside A, N-nornuciferine, caaverine, magnoflorine, jujuboside B, and betulinic acid, all played key roles in the regulation of these crucial pathways. Finally, we used the PCPA-induced insomnia in rats to validate the data generated by network pharmacology; these in vivo experiments clearly showed that pathways associated with the serotonergic and GABAergic system were activated in the rats model. Furthermore, ZSS treatment significantly suppressed high levels of HTR1A, GABRA1, and GABRG2 expression in the hypothalamus and reduced the expression levels of HTR2A.Conclusion: Based on the combination of comprehensive network pharmacology and in vivo experiments, we successfully identified the potential pharmacological mechanisms underlying the action of ZSS in the treatment of insomnia. The results provide a theoretical basis for further development and utilization of ZSS, and also provide support for the development of innovative drugs for the treatment of insomnia.
研究领域:
药理学
·
神经科学
·
中医药
✓ 已验证
DOI
PubMed
高影响因子
FOOD CHEMISTRY
·
2023
·
IF 8.8
Xin Fang,Yanan Liu,Jingyi Xiao,Cunqiang Ma,Youyi Huang
High-performance liquid chromatography (HPLC), headspace solid-phase microextraction-gas chromatography-mass spectrometry (HS-SPME-GC–MS) and ultra-high performance liquid chromatography–Q-Exactive HF-X mass spectrometer (UHPLC–Q-Exactive HF/MS) were carried out to reveal dynamic changes of volatile and non-volatile compounds during the withering process of black tea. A total of 118 volatile organic compounds (VOCs) and 648 metabolites were identified in fresh and withered tea-leaves, respectively. Among them, 47 VOCs (OAV > 1.0) for the aroma formation, and 46 characteristic metabolites (VIP > 1.50, p < 0.01) selected through orthonormal partial least squares-discriminant analysis, indicated the withering contribution during black tea processing. Overall, the withering promoted alcohols, aldehydes, phenols, heterocyclic oxygen, hydrocarbons and halogenated hydrocarbons through relevant hydrolyzation, decomposition, terpene synthesis, and O -methylation. The hydrolyzation, O -methylation, condensation and N -acylation of kaempferol glycosides, quercetin glycosides, ester catechins, and gallic acid generated the accumulation of methoxyl flavonoids and flavonoid glucosides, dihydrokaempferol, syringic acid, theaflavins, and N -acylated amino acids, respectively.
研究领域:
食品科学
·
农学
·
化学
·
代谢组学
·
茶叶加工
✓ 已验证
产品关联
DOI
PubMed
高影响因子
Food Packaging and Shelf Life
·
2023
·
IF 8
Jun Lin,Wei-Liang Wu,Ai-Hua Zhong,Yan-Ping Xian,Huai-Ning Zhong,Ben Dong,Ming Liang,Jun-Peng Hu,Yong-Ning Wu,Xing-Fen Yang,Hai-Xia Sui,Quan Zhou
Emerging biodegradable food contact materials (FCMs) are omnipresent in food handling and processing. However, similar to conventional FCMs, small molecules can migrate into the food matrix during contact. Extensive evaluation of the migration of chemicals, added intentionally and non-intentionally, from FCMs into food is a crucial step in the safety assessment of such materials. In this study, non-targeted screening was first performed to analyze migrants from poly(butylene adipate-co-terephthalate)/modified starch (PBAT/MFS) FCM using gas chromatography–mass spectrometry and ultra-performance liquid chromatography-Q Exactive Plus Hybrid Quadrupole-Orbitrap mass spectrometer. Sixteen volatile migrants were identified, and 134 non-volatile compounds were screened for dissolution precipitates and food simulants using a self-built and commercially-available databases. The risk ranking for migrants revealed that 13 small molecules had high scores and were assigned as Risk I substances of great concern. Among them, pesticide residues and mycotoxins non-intentionally introduced from MFS blending are of great concern.
研究领域:
食品科学
·
分析化学
·
环境科学
·
材料科学
✓ 已验证
产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）