XENOBIOTICA
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2025
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IF 1.2
Lianghong Liu,Kailin Li,Mingjuan Liu,Lian Zhu,Zichao Shang,Wei Cai
Duhaldea nervosa (Wallich ex Candolle) A. Anderberg (Asteraceae) (D. nervosa), has been used as a folk medicine for the treatment of diseases including bone fractures and bone wounds. However, the metabolic profiling of D. nervosa and mechanism of action for treating fracture are unknown.In this study, an integrated analysis method based on UHPLC-Q-Exactive Orbitrap MS and network pharmacology was established to research the metabolic characteristic of D. nervosa. Serum in the blank group and drug group were collected after intragastric administration of D. nervosa. The serum samples were analysed using UHPLC-MS. In addition, network pharmacology and cell proliferation assays were used to analysis the mechanism of fracture healing of D. nervosa.A total of 62 constituents, including 24 prototype compounds and 38 metabolites were identified in rat serum. The result of network pharmacology revealed that the fracture healing effect of 23 metabolites was probably acting through 65 genes targets. Serum samples promoted osteoblast proliferation in a concentration-dependent manner in mouse osteoblast cell line (MC3T3-E1 cells).To our best knowledge, it is the first time to report the constituents in vivo of D. nervosa. This work provided a general method for understanding the bioactive compounds of D. nervosa.
研究领域:
生药学
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分析化学
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药理学
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民族药理学
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细胞生物学
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PubMed
高影响因子
BIOMEDICAL CHROMATOGRAPHY
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2025
·Vol. 40
·期 1
·e70270
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IF 1.7
Yawen Li,Yishan Li,Kunping Yang,Wanjie Liu,Ming Yang,Shuo Wang,Wei Feng,Guangfu Lv,Jiaming Sun
To screen for anti-PMO active components in Cornus officinalis based on ERβ enzyme activity using affinity ultrafiltration and molecular docking techniques.ERβ enzyme and UHPLC-Q-Exactive Orbitrap MS were employed to analyze the anti-PMO activity and predict the components of different concentrations of ethanol extracts of C. officinalis . Molecular docking was used to verify the interaction mechanism between small molecule ligands and ERβ. The anti-PMO activity of the predicted components was further verified using MC3T3-L1 cells. The results showed that the ERβ enzyme can serve as a target enzyme for screening anti-PMO components. The 50% ethanol extract exhibited the best activity. UHPLC-Q-Exactive Orbitrap MS identified and analyzed 17 potential active components. Based on the binding rate and molecular docking results, the following three active components were identified: sweroside, 4-hydroxycinnamic acid, and cornuside. In vitro activity validation confirmed that these components have potential anti-PMO effects. The ERβ enzyme can be used as a potential target enzyme for screening anti-PMO active components in traditional Chinese medicine. The combination of affinity ultrafiltration and molecular docking provides an effective and rapid method for active component screening, offering valuable references for the targeted therapy, mechanism exploration, and quality control of traditional Chinese medicine.
研究领域:
生药学
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天然产物化学
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分子生物学
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中医药学
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药物发现
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PubMed
高影响因子
Food Chemistry-X
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2026
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IF 9.2
Hanxiu Deng,Shuteng Huang,Ruyue Zhang,Shengqian Sun,Xia Wei,Zijian Wang,Zhibin Wang,Jiayu Zhang
A traditional Botanical-Infused Chinese Fortified Wine-Guogong (BCFW) has a complex formula and diverse chemical composition. In this study, chemical profiling of BCFW was performed using UHPLC-Q-Exactive Orbitrap MS in both full-scan and complementary modes. A chemical database of BCFW was constructed from 30 botanical ingredients, with compounds identified through diagnostic ions and fragmentation patterns and further verified using literature sources. Headspace gas chromatography-ion mobility spectrometry (HS-GC-IMS) was employed to profile volatile organic compounds (VOCs) in both BCFW and base wine, and chemometric analysis revealed batch-to-batch variations. A total of 658 compounds were identified, including 590 non-volatile and 68 volatile constituents. HS-GC-IMS fingerprints revealed generally consistent VOC profiles across batches, with notable differences observed in S1, S7, and S10. This comprehensive chemical characterization of BCFW provides a valuable reference for quality assessment and control.
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FOOD CHEMISTRY
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2025
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IF 9.8
Ying Wang,Xinhui Bi,Xuhui Huang,Dongmei Li,Lei Qin,Yuying Zhang
Due to the complexity of animal matrices and the different polarities of lipids, the measurement methods are expected to cover a comprehensive range of lipid species. Three extraction methods (chloroform/methanol, methyl tert -butyl ether, and Soxhlet methods) and three resuspension solvents (methanol, isopropanol/acetonitrile = 1:1, and isopropanol/acetonitrile = 9:1) were used to compare the lipid species, contents, and ionization efficiency of Spanish mackerel and duck muscles. Overall, the chloroform/methanol extraction method was the most effective in capturing a diverse array of lipid species. The redissolution solvent isopropanol/acetonitrile (1,1) was highly efficient for detecting triglycerides, while methanol was effective in detecting diacylglycerols and phospholipids. Optimizing the measurement conditions of lipids with different polarities provides a valuable reference for lipid extraction and structural elucidation in different muscle tissues. Furthermore, it supports the determination of differential markers for animal lipid metabolism studies or food authentication using an untargeted lipidomic approach.
研究领域:
分析化学
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生物化学
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PubMed
高影响因子
Frontiers in Immunology
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2024
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IF 5.7
Qian Liping,Zeng Zehua
Introduction: The outbreak of SARS-CoV-2, leading to COVID-19, poses a major global health threat. While specific treatments and vaccines are under development, Traditional Chinese Medicine (TCM) has historically been effective against pandemics, including viral pneumonias. Our study explores the efficacy and mechanisms of Jinhua Qinggan Granules (JHQG) in treating COVID-19.Methods: We analyzed JHQG’s components using UHPLC-Q-Exactive-Orbitrap-MS, identifying 73 compounds. Network pharmacology and single-cell RNA sequencing (scRNA-seq) were used to assess JHQG’s effects on immune cells from peripheral blood mononuclear cells (PBMCs). Literature review supported the antiviral and anti-inflammatory effects of JHQG.Results: JHQG targets were found to interact with immune cells, including neutrophils, monocytes, plasmablasts, and effector T cells, reducing their overactivation in severe COVID-19. JHQG’s modulation of these cells’ activity likely contributes to reduced inflammation and improved clinical outcomes.Discussion: Our findings provide insights into JHQG's mechanism of action, highlighting its potential in controlling the inflammatory response in COVID-19 patients. The study supports the use of JHQG as a safe and effective treatment for COVID-19 and similar viral infections, leveraging its ability to modulate immune cell activity and reduce inflammation.
研究领域:
中药学
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免疫学
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病毒学
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PubMed
高影响因子
Scientific Reports
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2026
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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 Analytical Methods in Chemistry
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2022
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IF 2.594
Shihan Qin,Mingjuan Liu,Sunv Tang,E. Shuai,Ziming Wang,Kaiquan Yu,Wei Cai
Diospyros lotus L, F. Ebenaceae, is an edible fruit that is widely distributed in China and other Asian countries. Presently, Diospyros lotus L can be used to treat patients with diabetes; however, its chemical composition and pharmacological profiles remain to be elucidated. This study investigated the potential bioactive compounds of Diospyros lotus L and their mechanisms of action using LC-MS and network pharmacology analysis. First, the components of Diospyros lotus L were identify using a reliable strategy for UHPLC-Q-Exactive Orbitrap mass spectrometry combined with parallel reaction monitoring (PRM) in the negative ion mode. Second, a network pharmacology study, including target gene prediction and functional enrichment, was applied to screen the main quality markers of Diospyros lotus L and explore its potential mechanism for the treatment of diabetes. The results showed that a total of 159 compounds were identified from Diospyros lotus L, among which, 140 were reported for the first time. Furthermore, 40 active components, such as quercetin, luteolin, and kaempferol, were proposed as active components of Diospyros lotus L for the treatment of diabetes based on network pharmacology analysis. In addition, 92 relevant antidiabetic targets were mainly related to positive regulation of transcription from the RNA polymerase II promoter, extracellular space, and protein binding, suggesting the involvement of TNF, PI3K-Akt, and HIF-1 signaling pathways in the antidiabetic effect of Diospyros lotus L. Our results may provide a useful approach to identify potential active components and molecular mechanisms of Diospyros lotus L for the treatment of diabetes.
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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传统医学
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高影响因子
JOURNAL OF FOOD BIOCHEMISTRY
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2022
·Vol. 46
·期 8
·e14204
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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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PubMed
高影响因子
JOURNAL OF MASS SPECTROMETRY
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2026
·Vol. 61
·期 8
·e70087
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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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Arabian Journal of Chemistry
·
2023
·
IF 6
Kaiquan Yu,Jian Li,Yuqi Chen,Min Zhang,Jiaxin Li,Shani Li,Qing Li,Ling Liu,Lilan Yi,Qingjiao He
Although Abelia macrotera has long been used as the raw material for the special snack “immortal tofu” by Chinese population, the composition and activity of its leaf and stem are rarely studied. Ultrahigh-performance liquid chromatography-quadrupole (UHPLC-Q)-Exactive Orbitrap mass spectrometry and various experiments were used for in vitro study of its chemical composition and antioxidant, antityrosinase, and anti-inflammatory activities . A fast, accurate, and sensitive UHPLC-Q-Exactive Orbitrap mass spectrometry method has been established and effectively used for the determination of the chemical composition of the leaf and stem of A. macrotera . The biological activities of the leaf and stem extracts of the A. macrotera were determined in vitro by antioxidant and anti-inflammatory methods. A total of 142 chemical constituents including 48 flavonoids, 65 organic acids, 12 phenylpropanoids, and 19 others were identified by UHPLC-Q-Exactive Orbitrap mass spectrometry. The results show that the leaf and stem extracts have wide and significant antioxidant capacities, including scavenging effects of DPPH, ABTS and hydroxyl radicals, and the ability to reduce both iron and copper metal ions. Additionally, they showed a strong inhibition of NO production, with a dose-dependent inhibition. To the best of our knowledge, this is the first study to report the identification and content determination of the chemical components of the A. macrotera leaf and stem. These results will be beneficial to further understand its medicinal value.
研究领域:
药用植物学
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分析化学
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生物化学
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高影响因子
危险品化学品经营许可证（带存储）