INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
·
2025
·Vol. 26
·期 20
·10231
·
IF 4.9
Di Zhang,Lu Jiang,Yujiang Dai,Xinxin Si,Huifang Li,Komal Anjum
The bleeding sap of Luffa cylindrica (L.) Roem has been used for the treatment of tuberculosis since the record of Supplements to Compendium of Materia Medica . The active components and possible mechanism of it are yet ambiguous. Hence, this study is focused on investigating the possible mechanism underpinning this effect on the perspective of the antioxidant ingredients from the bleeding sap. Through organic solvents extraction, HPLC fractionation, DPPH trials evaluation, and UHPLC-Orbitrap tandem MS identification, a total of 37 compounds were identified from the bleeding sap with the strongest antioxidant ability. Network pharmacology, bioinformatics, and molecular docking as well as literature review revealed 13 compounds, including linoleic acid, abietic acid, and tretinoin, that might exert their anti-tuberculosis function via actions with PPARγ or MAPK pathway. These findings offer guidance for the potential applications of Luffa cylindrica (L.) Roem as a functional food.
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高影响因子
Scientific Reports
·
2026
·
IF 3.9
Zou Yufeng,Xiao Shunli,Wang Jiayi,Chen Qiru,Shu Liangyin,Chen Yifan,Hu Dingli,Tan Yuhua,Yang Sixuan,Liu Lianghong,He Qingjiao,Liu LH.,He QJ.
Finger millet ( Eleusine coracana L., EC) is a nutritionally dense and medicinally valuable cereal crop with a long history of use in traditional health practices. Contemporary pharmacological studies have demonstrated that extracts from EC and its individual chemical constituents exhibit a wide range of health benefits and therapeutic properties. For instance, they possess antioxidant activity, can reduce blood glucose levels, and enhance gastrointestinal health. However, the full spectrum of their chemical constituents remains to be fully elucidated. In this study, we established a state-of-the-art analytical workflow integrating Ultra-High-Performance Liquid Chromatography coupled with Quadrupole-Orbitrap Mass Spectrometry (UHPLC-Q-Exactive Orbitrap MS) with Feature-Based Molecular Networking (FBMN) and Parallel Reaction Monitoring (PRM) for comprehensive chemical profiling of EC. A total of 126 compounds were unambiguously identified, including 64 flavonoids, 24 phenylpropanoids, 21 organic acids, and 22 other metabolites. Notably, 44 of these represent novel reports in EC, significantly expanding its known chemical repertoire. Further verification via Western Blot (WB) showed that the ethanol extract of EC (1 ~ 100 µg/mL) could concentration-dependently inhibit the overexpression of cyclooxygenase-2 (COX-2) and inducible nitric oxide synthase (iNOS) proteins in lipopolysaccharide (LPS)-induced RAW264.7 macrophages, which initially confirms its in vitro anti-inflammatory activity. The analytical method established in this study enables rapid and efficient identification of the major chemical constituents of EC, laying a foundation for its quality control, exploration of bioactive components, and mechanism research.
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JOURNAL OF FOOD COMPOSITION AND ANALYSIS
·
2024
·
IF 4
Xiaomin Chang,Xiaolong Li,Huimin Zhao,Wenchao Qian,Jiani Liu,Yu Zhang,Baoqing Zhu,Xiangyu Wang
The changes in the composition of aroma compounds and sensory characteristics of 19 sunflower seed oils (SSOs) during different seed roasting processes (roasting temperatures (110–190 °C) and roasting times (20/30 min) and their relationship were investigated. Using high-resolution gas chromatography–Orbitrap mass spectrometry, 106 volatile compounds were identified and categorized into four groups, each reflecting the roasting degree. The SSO samples were characterized as “raw sunflower seed”, “sweet”, “fried instant noodles”, “roasted sunflower seed”, and “burnt” attributes through quantitative descriptive analysis. The complex relationships between sensory qualities and volatile components were revealed by partial least squares regression and sensory molecular network analyses. Because excess “burnt” affected the aroma, the important aroma compounds for “burnt” were quantified. Based on the odor activity values and two-alternative forced choice experiments, ( E )-2-octenal, 2-methylpropanal, ( E,E )-2,4-decanedienal, acetoin, 2,5-dimethylpyrazine, and 2,3,5-trimethylpyrazine were considered as the key material basis of “burnt” attribute. This study validates that regulating the roasting process can improve the sensory quality of SSOs.
研究领域:
食品科学
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分析化学
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FOOD CHEMISTRY
·
2023
·
IF 8.8
Tongtong Jia,Shaolun Ouyang,Wenrui Chen,Ting Zhang,Mengqi Lu,Xiuying Zhou,Hongtao Lei,Xiaoqun Wei
To get rid of the singularity of the detection of veterinary drug residues in liquid milk, a high-throughput determination was developed for 126 VDRs in 17 categories in liquid milk based on the one-step extraction coupled with LC-HRMS (UPLC-Q-Exactive-Orbitrap-MS). The results showed that adding 2.5 mL of 0.1 mol/L Na2EDTA-McIlvaine in acetonitrile-methanol extractant (50:50, V/V) could effectively improve the response intensity of veterinary drug residues in liquid milk, reduce the matrix effect and eliminate the need for expensive SPE purification. The established external standard quantitative method has a LOD of 0.01–0.30 μg/L for all categories of veterinary drug residues, good linearity in the concentration range of LOQ of 0.03–1.00 μg/L, and correlation coefficients (r 2 ) were all greater than 0.995. The spike recoveries at all three levels were between 80.30% and 119.95%. The positive detection rate of this method in 128 actual samples was 8.59%.
研究领域:
分析化学
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食品科学
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兽医学
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JOURNAL OF FOOD BIOCHEMISTRY
·
2022
·Vol. 46
·期 8
·e14204
·
IF 3.654
Tao Liu,Xingze Cao,Dongmin Cao
Osteoarthritis (OA) is a disabling disease and seriously affects the quality of life of patients. is A potential medicine for the treatment of OA is Eucommia ulmoides leaves (EULs). However, its active compounds and therapeutic mechanisms are unclear. Therefore, it is necessary to develop a method using LC–MS and network pharmacology for the detection and identification of compounds and the mechanisms of action of EULs. The compounds were detected and identified based on ultra-high-performance liquid chromatography coupled with Quadrupole Exactive-Orbitrap MS (UHPLC-Q Exactive-Orbitrap MS) and followed by the network pharmacology analysis. Seventy-three compounds, including 15 flavonoids, 8 iridoids, 10 lignans, 24 phenolic acids, and 16 additional compounds, were identified by UHPLC-Q Exactive-Orbitrap MS. The network of the pharmacological analysis revealed that 29 active compounds regulated 17 main pathways through 38 target genes, including NF-kappa B signaling pathway, PI3K-Akt signaling pathway, AMPK signaling pathway, etc. In conclusion, EULs were effective in the treatment of OA by regulating the abovementioned key pathways. This study showed that LC–MS/MS followed by network pharmacology analysis is useful to elucidate the complex mechanisms of action of Chinese herb. Practical applications This study describes a rapid method of detecting and identifying the constituents and systematic mechanism of Eucommia ulmoides based on LC–MS and network pharmacology. Our results show that 73 compounds of E. ulmoides leaves were identified and predicted that E. ulmoides leaves were effective in the treatment of OA by regulating key pathways, including NF-kappa B signaling pathway, PI3K-Akt signaling pathway, and AMPK signaling pathway by network pharmacology, which lays the foundation for subsequent research.
研究领域:
中药学
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分析化学
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分子生物学
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Food Bioscience
·
2024
·
IF 4.8
Li Hao,Yulian Ding,Yan Fan,Chensi Xia,Yuqian Meng,Qiannan Jia,Jian Zhang,Changhu Xue,Hu Hou
Hyperuricemia (HUA) endangers renal function and induces gout. Although peptides from Antarctic Krill (AKP) showed anti -hyperuricemic effects, the underlying mechanism remained unclear. The study investigated the anti -hyperuricemic effect via xanthine oxidase (XOD) inhibitory activity, an adenosine-induced HK-2 cell model, and a potassium oxonate (PO)-induced mouse model. The AKP prepared using alkaline protease exhibited a strong XOD inhibitory activity with a low IC 50 value of 3.232 mg/mL. AKP (5 mg/mL) reduced the uric acid (UA) content by 40.50% in HK-2 cells ( p < 0.01). In addition, AKP (600 mg/kg/d) reduced serum UA level by 54.37% in a mouse model ( p < 0.01) and had an alleviating effect on HUA-induced inflammation. Besides, AKP supplementing could regulate the mRNA levels of renal UA urate transporters (GLUT9, ABCG2, OAT1, OAT3, and NPT1) to promote UA excretion. According to non-targeted metabolomics, AKP regulated metabolic disorders in HUA mice by proximal tubule bicarbonate reclamation, taurine and hypotaurine metabolism, and butanate metabolism, etc, providing useful clues for research on the molecular mechanism of AKP. In addition, AKP alleviated gout by reducing paw swelling and inflammatory factors (IL-6, TNF-α, IL-1β) levels.
研究领域:
药理学
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生物化学
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代谢组学
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分子生物学
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营养学
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JOURNAL OF FOOD SCIENCE
·
2024
·Vol. 89
·期 2
·1261-1279
·
IF 3.2
Shuang Li,Shubing Chen,Yanan Meng,Shun Zhang,Ting Cai
The aims of this study were to establish a novel method for simultaneously determining 61 acid dyes in chili, hotpot seasoning, and bearnaise sauce using double liquid–liquid extraction (d-LLE) technology. A mixture of water, methanol, and dichloromethane (1:3:1, v/v/v) was used as the extraction solution, which was actively separated into aqueous and organic phases at a fixed ratio. The clean-up step was initially completed by discarding the organic phase layer, which contained abundant lipophilic compounds. Subsequently, the aqueous phase was further separated by salting out, which effectively removed interference from the highly hydrophilic compounds. As a result of these two purification steps, the matrix suppression effect was significantly reduced by a minimum of 16.9%. Finally, the extract was analyzed using an ultrahigh-performance liquid chromatography-quadrupole Orbitrap mass spectrometer (UHPLC-Q-Orbitrap-MS), and the characteristic ion fragments (SO 3 − , m / z 79.9557) of the acid dyes were utilized for the preliminary qualitative analysis. The results showed that the 61 acid dyes showed a good linear relationship in the range of 0.01–0.2 µg/mL, and the limit of quantification (LOQ) was 0.01 mg/kg. The average recoveries were 74.3%–99.7%, with relative standard deviations (RSD) ≤10%. The proposed method can rapidly identify and quantify acid dyes in complex foods at a low cost, with high sensitivity and reliability.
研究领域:
食品科学
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分析化学
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TOXICOLOGY AND APPLIED PHARMACOLOGY
·
2026
·
IF 3.6
Yihong Shen,Leping He,Chenglong Zheng,Dongmeng Liu,Zongmao He,Yuxia Zou,Guo-Sheng Wu,Chengwei He,Xiaofeng Wang,Ren-Bo Ding,Jiaolin Bao
Sertraline, a widely used antidepressant, has shown emerging anticancer activity, but its metabolic mechanism in colorectal cancer (CRC) remains unclear. In this study, we evaluated the in vivo antitumor effect of sertraline using a CT26 tumor-bearing BALB/c mouse model, and performed UPLC-MS-based untargeted metabolomics to characterize serum metabolic alterations. Our results found that sertraline significantly inhibited tumor growth in BALB/c mice and partially reversed tumor-associated metabolic disturbances. Notably, levels of arachidonic acid (AA), 11,12-epoxyeicosatrienoic acid (11,12-EET), and 12-KETE were markedly elevated in the tumor model group but shifted toward normal levels after sertraline treatment. Pathway analysis identified arachidonic acid metabolism as the most significantly affected pathway, and Western blot confirmed that sertraline downregulated ALOXE3 expression in both tumor tissues and CT26 cells. ROC analysis revealed that a panel of only two metabolites achieved an AUC of 0.845, demonstrating good discriminatory ability between the tumor model and sertraline-treated groups, while expanding to ten metabolites further improved the AUC to 0.975 (95% CI: 0.800–1.000). These findings suggest that sertraline exerts antitumor effects in CRC associated with metabolic remodeling of arachidonic acid metabolism and altered ALOXE3 expression, providing preclinical evidence supporting further investigation of sertraline as a potential drug-repurposing candidate for CRC.
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JOURNAL OF MASS SPECTROMETRY
·
2026
·Vol. 61
·期 8
·e70087
·
IF 2.1
Hanting Li,Liangyin Shu,Suyu Yang,Qing Li,Huanting Li,Wei Cai,Shunli Xiao
Solanum virginianum L., a traditional Solanaceae medicinal plant, is clinically valued for dispelling wind-dampness and relieving pain. Previous phytochemical investigations have predominantly focused on the fruits, identifying alkaloids and steroids with notable anti-inflammatory and antipsoriasis activities. However, systematic research regarding the chemical constituents of other medicinal parts, such as roots and stems, remains scarce, hindering a comprehensive understanding of the plant's material basis. To address this gap, this study systematically characterizes the chemical components of different parts leaves-stems, roots, and fruits-providing essential data for the holistic utilization and quality control of S. virginianum . The chemical constituents of S. virginianum . were fully investigated using Ultra-High Performance Liquid Chromatography-Quadrupole-Exactive Orbitrap Mass Spectrometry (UHPLC-Q-Exactive Orbitrap MS) combined with the Feature-based molecular networking (FBMN). A total of 110 chemical components were identified by comparison with reference standards, databases, and literature. Among them, 89 compounds were reported for the first time in this species, 18 compounds were accurately confirmed, and 51 compounds were simultaneously identified in all three parts, leaves-stems (L), roots (R), and fruits (F). The established method enables rapid and effective identification of the main chemical constituents in S. virginianum , providing a reference for its quality control, studies on active components, and mechanism of action exploration.
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JOURNAL OF SEPARATION SCIENCE
·
2026
·Vol. 49
·期 2
·e70366
·
IF 3.6
Hangming Li,Tianqi Ma,Guoqing Jin,Shenghong Guan,Jiaye Li,Ping Huang,Xueli Hu,Shuxin Chen,Zhao Wang,Jingkui Tian,Shouxin Li,Xiaoyong Zhang
Shaoyao Ruangan Decoction (SYRGD), a classic traditional Chinese medicine (TCM) preparation composed of over a dozen herbs, is widely used in the clinical treatment of liver cancer, hepatitis, and liver cirrhosis. In this study, we elucidated the chemical basis of SYRGD and, for the first time, its in vivo metabolic pathways and dynamic gastrointestinal changes by combining ultra-high-performance liquid chromatography-tandem mass spectrometry (UHPLC-Q-Orbitrap-MS/MS) with the Simulator of the Human Intestinal Microbial Ecosystem (SHIME) model. Results revealed the identification of 101 constituents in SYRGD, primarily including flavonoids, terpenoids, organic acids, and alkaloids. Within the SHIME digestive fluids, 69 prototype components and 67 metabolites were identified, with the metabolic pathways primarily involving hydroxylation, oxidation, sulfation, and glucuronidation. Dynamic analysis showed that most prototype components were gradually absorbed or transformed, exhibiting a decreasing concentration gradient from the stomach to the colon. In contrast, many metabolites showed significant enrichment in the stomach and small intestine prior to their absorption or further transformation, indicating that metabolic reactions occurred throughout the entire digestive process. This study provides a comprehensive reference for the clinical application and further development of SYRGD. The systematic methodology is rapid, reproducible, overcomes the limitations of conventional animal or clinical trials, and establishes a precise research strategy for investigating the metabolism of other complex herbal medicines.
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FOOD RESEARCH INTERNATIONAL
·
2025
·
IF 8
Huan-ya Yang,Lin Yang,Yu-lu Wang,Yun-shu Hu,Yun Li,Hua Qu,Wen-long Wei,Hui-yan Yang,Qi-rui Bi,Jian-qing Zhang,De-an Guo
Ginger is extensively utilized in culinary and traditional medicine worldwide. This study presents a comparative analysis on ginger-related varieties from different species, growth stages, processing methods and geographical origins using headspace solid-phase microextraction gas chromatography quadrupole time-of-flight mass spectrometry (HS-SPME-GC-Q-TOF MS) and ultra-high performance liquid chromatography linear-ion-trap-quadrupole orbitrap MS (UHPLC-LTQ-Orbitrap MS). A total of 120 volatiles and 377 non-volatiles were annotated. Metabolomics revealed 44 differential components to discriminate six Zingiberaceae species. Among them, ginger contained the highest levels of chemical components. Additionally, 44 components were found to completely distinguish two growth stages and four processing forms of ginger. As ginger matures, changes in volatiles become more pronounced, while significant differences in non-volatiles were observed across processing stages. Moreover, ginger from three regions was compared, and ginger from Western was found to have more abundant non-volatiles and a higher qualification rate (Yunnan 100 % vs. Fujian 33 %, Henan 15 %). This study maps the chemical profile of ginger and related varieties, providing insights for development of novel products and informing decisions in cultivation, production, and purchasing.
研究领域:
植物化学
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食品科学
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药用植物学
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LWT-FOOD SCIENCE AND TECHNOLOGY
·
2021
·
IF 4.952
Zheng Zhou,Yu-Ying Zhang,Jing-Xuan Gao,Li-Xin Ma,Xu-Hui Huang,Jie Zheng,Xiu-Ping Dong,Lei Qin
This study investigated the changes in free amino acids (FAAs), 5′-nucleotides, and lipid compositions of Manila clams ( Ruditapes philippinarum ) collected from December 2017 to November 2018. High-performance liquid chromatography coupled with triple quadrupole tandem mass spectrometry was used to quantify twenty-one FAAs and six 5ʹ-nucleotides. Lipid profiles were explored by ultra-performance liquid chromatography coupled with a Q-Exactive Orbitrap mass spectrometer with an untargeted lipidomic approach. Results showed significant monthly changes of FAAs, 5′-nucleotides, and lipids profiles. Alanine , glutamic acid , glycine, and aspartic acid , which contributed to the sweet and umami flavor, were the most abundant FAAs in Manila clams. Totally 90 glycerides, 76 glycerophospholipids , 21 lyso-glycerophospholipids, and 52 fatty acids were identified in Manila clams. Among these lipids, most of them possessed a high-level of unsaturation degree. The unsaturation degree of lipids in February, March, and April was the highest, showing the best nutritional value of Manila clams.
研究领域:
海洋生物学
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代谢组学
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食品科学
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营养学
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高影响因子
危险品化学品经营许可证（带存储）