International Journal of Analytical Chemistry
·
2019
·
IF 1.682
Lianghong Liu,Lian Zhu,Kaiyan Gong,Xinjun Zhi,Ying Guan,Wei Cai
Duhaldea nervosa (D. nervosa) has been used for treatment of bone fracture by external use. Thus, the percutaneous absorption was crucial to the effect of D. nervosa, especially the constituents of percutaneous absorption. However, the constituents in vivo were never investigated to date. In this study, an efficient method was developed for the identification of constituents of percutaneous absorption using UHPLC-Q-Exactive Orbitrap MS and microdialysis technique. A total of 20 constituents including 15 chlorogenic acid analogues, 3 amino acids, and 2 organic acids were unambiguously or tentatively identified based on high-resolution mass data including MS and MS2, chromatography retention time, and bibliography data. To the best of our knowledge, this is the first study to report the constituents of percutaneous absorption from D. nervosa, which will be very helpful for understanding the bioactive compounds and quality control.
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
Scientific Reports
·
2025
·Vol. 15
·期 1
·1-19
·
IF 3.9
Shu Liangyin,Xiao Shunli,Li Kailin,Luo Huibin,Li Meng,Yang Qingrui,Gao Bowen,Li Jiaxin,Yan Fang,Cai Wei
Didymocarpus heucherifolius Hand.-Mazz. is plant of the genus Didymocarpus wall. (Gesneriaceae). Species in this genus have long been used in folk medicine to treat various illnesses, including wounds, kidney stones, inflammations, asthma, influenza, etc. However, there are few studies on chemical components. Crude plant extracts are a complex mixture of several biologically active specialized metabolites. Therefore, a rapid and accurate identification and quantification are critical in phytochemical analysis. An efficient approach based on molecular networking strategy coupled with ultra high-performance liquid chromatography coupled with Q-Exactive Orbitrap tandem mass spectrometry (UHPLC Q-Exactive Orbitrap MS) was used to analyze the chemical components systematically. The chemical was identified using retention time, accurate molecular weight, parent peaks, fragment peaks, fragmentation characteristics, comparative analysis with the literature, reference standards, and standard databases, including mzVault. A total of 108 compounds (32 phenylpropanoids, 14 phenolic acid, 6 fatty acids, 14 organic acid, 9 flavonoid, 15 amino acids, and 28 other components) were identified in the leaves and roots of D. heucherifolius in which 84 and 84 compounds were found in the leaves and roots, respectively. The results showed that 68 components were different in plant roots and leaves, and these compounds were mainly represented in organic acids. Moreover, 50 identical chemical compounds were identified in plant roots and leaves, and these compounds were mainly phenylpropanoid compounds. The UHPLC Q-Exactive Orbitrap MS method was used for the first time to accurately, quickly, and systematically identify the compounds of the roots and leaves of Didymocarpus heucherifolius Hand.-Mazz., thereby providing a theoretical basis for its quality control, in-depth research, and further development.
研究领域:
植物化学
·
分析化学
·
药用植物研究
✓ 已验证
产品关联
DOI
PubMed
高影响因子
PHARMACEUTICAL BIOLOGY
·
2020
·
IF 2.971
Kaiyan Gong,Yuan Yang,Kailin Li,Lian Zhu,Xinjun Zhi,Wei Cai
Content Isochlorogenic acid A, one of the main components of Duhaldea nervosa (Wallich ex Candolle) A. Anderberg (Asteraceae), is a folk medicine used to treat a variety of diseases including fracture and rheumatoid arthritis. Despite its widespread use, the metabolism of isochlorogenic acid A in vivo has not been fully studied.Objective An analytical strategy based on UHPLC-Q-Exactive Orbitrap MS is proposed for the detection and identification of the metabolites of isochlorogenic acid A in rats.Materials and methods Six male Sprague-Dawley rats (180 ± 20 g) were randomly divided into two groups. Then, blood and tissue samples were obtained after oral administration of isochlorogenic acid A (200 mg/kg). All the samples were pre-treated by the Solid Phase Extraction (SPE) method. Next, the samples were analysed by UHPLC-Q-Exactive Orbitrap MS. Finally, the metabolites were identified based on the metabolomic workflow template.Results A total of 33 metabolites were identified in rat plasma, with 30 of them being reported for the first time. The distribution of all metabolites in tissues was first investigated, three of them were widely distributed in liver, lungs, and kidneys. The corresponding reactions including methylation, hydrolysis, sulphate conjugation, glucuronide conjugation, as well as their composite reactions, are reported in this study.Discussion and conclusions This method has wide-scale application prospects in the identification of metabolites. Considering that limited research has been conducted in this area, this study proposes metabolic pathways to further understand mechanisms of isochlorogenic acid A and the forms that are truly effective in vivo.
研究领域:
药理学
·
分析化学
·
代谢组学
✓ 已验证
DOI
PubMed
高影响因子
NEW JOURNAL OF CHEMISTRY
·
2025
·
IF 2.5
Yanru Liu,Ya Hu,Xiaoxia Xie,Gongjun Yang,Fang Feng
Wen-Pi-Tang (WPT), a Traditional Chinese Medicine (TCM) prescription, is commonly used to treat chronic renal failure. However, the material basis and potential mechanisms of WPT against chronic renal failure have not been clarified. UHPLC-Q-Exactive Orbitrap-MS was utilized in this work to investigate the chemical components of WPT and their prototypes or metabolites in vivo. 227 chemical compounds were identified in the WPT. Meanwhile, 56 exogenous components (24 prototype components and 32 metabolic components) were examined in rat plasma. Meanwhile, network pharmacology revealed that liquiritigenin-O-sulfate, 3-keto-18β-glycyrrhetinic acid, 22-hydroxy-18-β-glycyrrhetinic acid, and hydroxyliquiritigenin (B ring)-O-sulfate with related targets AKT1, EGFR, STAT3, ESR1, SRC, MAPK3, MTOR, and PIK3CA were considered as the effective components and core targets. Furthermore, the findings suggested that the therapeutic effects of WPT on chronic renal failure may be substantially influenced by the PI3K-Akt, HIF-1, and FoxO signaling pathways. The outcomes of molecular docking and molecular dynamics simulations indicate that the key targets have strong binding capacities with effective components. Our study offers a comprehensive method for examining the molecular foundation and underlying mechanisms of WPT against chronic renal failure, opening up new therapeutic opportunities.
研究领域:
中药学
·
药理学
·
代谢组学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF ASIAN NATURAL PRODUCTS RESEARCH
·
2024
·
IF 1.3
Cai-Yun Tian,Qing-Rui Yang,Ling-Xuan Fan,Yu-Mei Yang,Bo-Wen Gao,Jian-Bo Yang
Zhachong-13 pills (ZC-13), as a traditional prescription of Mongolian medicine, are often used in the clinical practice of Mongolian hospitals for the treatment of stroke and rheumatic arthritis. In this experiment, UHPLC-Q-Exactive Orbitrap MS was used to explore the chemical composition of ZC-13. The results showed that 315 compounds were identified or inferred, including 56 alkaloids, 77 2-(2-phenylethyl)chromones, 61 flavonoids, 31 tannins, 8 coumarins, 16 lignans, 21 terpenoids, 5 amino acids, 19 organic acids, and 21 other components. In addition, the pharmacological activities related to anti-cerebral ischemia of these components were summarized. This result laid a foundation for further study on the pharmacodynamic material basis of ZC-13 and provided a scientific basis for the formulation of ZC-13 quality specifications.
研究领域:
药理学
·
分析化学
·
传统医学
·
药物化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
MOLECULES
·
2022
·Vol. 27
·期 22
·7743
·
IF 4.927
Qian Zhou,Shanshan Zhang,Xue Geng,Haiqiang Jiang,Yanpeng Dai,Ping Wang,Min Hua,Qi Gao,Shiyue Lang,Lijing Hou,Dianhua Shi,Meng Zhou
Licorice (Gan-Cao, licorice) is a natural antioxidant and roasted licorice is the most common processing specification used in traditional Chinese medicine prescriptions. Traditional Chinese medicine theory deems that the honey-roasting process can promote the efficacy of licorice, including tonifying the spleen and augmenting “Qi” (energy). The antioxidant activity and mechanisms underlying roasted licorice have not yet been reported. In this study, we found that roasted licorice could relieve the oxidative stress injury induced by metronidazole (MTZ) and could restrain the production of excessive reactive oxygen species (ROS) induced by 2,2′-azobis (2-methylpropionamidine) dihydrochloride (AAPH) in a zebrafish model. It was further found that roasted licorice could exert its oxidative activity by upregulating the expression of key genes such as heme oxygenase 1 (HO-1), NAD(P)H quinone dehydrogenase 1 (NQO1), glutamate–cysteine ligase modifier subunit (GCLM), and glutamate–cysteine ligase catalytic subunit (GCLC) in the nuclear factor erythroid 2-related factor 2 (NRF2) signaling pathway both in vivo and in vitro. Furthermore, consistent results were obtained showing that rat serum containing roasted licorice was estimated to reduce cell apoptosis induced by H2O2. Then, the UHPLC-Q-Exactive Orbitrap MS analysis results elucidated the chemical composition of rat plasma containing roasted licorice extracts, including ten prototype chemical components and five metabolic components. Among them, six compounds were found to have binding activity with Kelch-like ECH-associated protein 1 (KEAP1), which plays a crucial role in the transcriptional activity of NRF2, using a molecular docking simulation. The results also showed that liquiritigenin had the strongest binding ability with KEAP1. Immunofluorescence further confirmed that liquiritigenin could induce the nuclear translocation of NRF2. In summary, this study provides a better understanding of the antioxidant effect and mechanisms of roasted licorice, and lays a theoretical foundation for the development of a potential antioxidant for use in clinical practice.Keywords:roasted licorice;antioxidant;NRF2;KEAP1;UHPLC-Q-Exactive Orbitrap MS;zebrafish model
研究领域:
药理学
·
分子生物学
·
中医
·
生物化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
·
2025
·
IF 2.8
Changhai Sun,Mengxin Xiao,Biyue Cui,Liting Mu,Shuting Zhang,Xinran Zhang,Shushuang Shen
In the current research on Scutellaria baicalensis, a substantial number of flavonoid isomers were identified. Given the limitations of existing analytical methods to accurately identify these isomers, the present study was conducted to determine the flavonoid isomers in Scutellaria baicalensis by combining the mass spectrometry database and stepwise multiple linear regression QSRR model of flavonoids established by the research group in the previous phase. The UHPLC-Q-Exactive Orbitrap-MS technique with isocratic elution injection was employed, and compositional analysis of Scutellaria baicalensis was conducted utilizing the mass spectrometry database to identify two groups of flavonoids and their isomers. The QSRR model was calibrated using standards, and the two groups of flavonoids and their isomers in Scutellaria baicalensis were distinguished and identified utilizing the QSRR model and calibration equation. In this investigation, two groups of flavonoids and their isomers in Scutellaria baicalensis were successfully identified and differentiated. The findings suggest that this QSRR model can be utilized to identify flavonoid isomers, providing a viable method for differentiating isomers of chemical components.
研究领域:
植物化学
·
分析化学
·
药学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
Natural Product Communications
·
2024
·
IF 1.5
Shen-long Yan,Kai-lin Li,Qing-rui Yang,Kai-quan Yu,Ling Liu,Qing Li,Lin-wen Wen,Cong Huang,Hui Li,Yan-nan Liu
ObjectiveTo further explore the unknown chemical composition and aimed to develop a reliable strategy for characterizing compounds in Rhodobryum roseum (R. roseum).MethodsThis study employed an efficient, high-sensitivity, and high-resolution analysis method. The method utilized UHPLC-Q-Exactive Orbitrap MS, along with trace data acquisition mode (parallel reaction monitoring scanning, PRM), and multiple data processing methods.ResultsA total of 77 chemical substances were identified in R. roseum, including 16 amino acids, 33 organic acids including 6 aromatic acids, 8 phenolics compounds, 2 flavonoid glycosides, 4 flavonoids and 14 other compounds including 4 fatty alcohols by comparing with reference substances, secondary characteristic ion fragments, public databases, and literature. Among these, 74 compounds were found in this plant for the first time.ConclusionThis result significantly expands the knowledge of the chemical constituents of R. roseum and contributes to the understanding of its active constituents for quality control.
研究领域:
植物化学
·
分析化学
·
药用植物学
✓ 已验证
DOI
高影响因子
BIOMEDICAL CHROMATOGRAPHY
·
2025
·Vol. 39
·期 2
·e6060
·
IF 1.7
Chen Wang,Xueying Qin,Ying Wang,Weiping Wang,Shuai Sun,Hongsen Wang,Shiyu Li,Xiao Dai,Xianhong Zhu,Xun Gao,Kunming Qin,Qing Zhang
Choerospondias axillaris is a medicinal plant used for treating coronary heart disease (CHD) due to its broad spectrum of anti-inflammatory activities. Cyclooxygenase 2 (COX-2) and lipoxygenase 5 (5-LOX) were immobilized on magnetic nanoparticles for selective ligand-extraction of these two enzymes present in C. axillaris . Sixteen extracted components were identified and analyzed using ultraperformance liquid chromatography plus Q-Exactive Orbitrap tandem mass spectrometry (UHPLC-Q-ExactiveOrbitrap-MS/MS), including flavonoids Curcumin and Epicatechin. The metabolization of the aforementioned 16 components in rats with acute blood stasis indicated a solid pharmacodynamic foundation. This method offers an effective approach for conducting basic research on the enrichment, analysis, and efficacy evaluation of active components in complex natural products.
研究领域:
药理学
·
分析化学
·
天然产物研究
✓ 已验证
DOI
PubMed
高影响因子
Journal of Oleo Science
·
2025
·
IF 1.8
Lin Gu,Yuan Gao,Wenxin Li,Jianing Liu,Danyang Wang,Yongjie Chi,Jing Zhang,Qingyan Gai,Habiba Nazir,Qingye Jia,Huimei Wang,Lianyan Wang
Ozonized sunflower oil has been found to have a valuable antimicrobial activity against bacteria, viruses, and fungi. However, delayed cutaneous wound healing, severe adverse skin reactions such as pain, burns, irritation, and unsatisfactory storage stability have limited its clinical use as it is known that the performance of ozonized sunflower oil is reflected by core indicators such as iodine value (IV), peroxide value (PV), and acid value (AV). Aiming to improve the above characteristics, ozone oxidation conditions such as the oil water content of raw materials, stirring speed, and ozonized time were successfully optimized, and the optimized conditions were 5%, 300 rpm, and 6 h, respectively. Additionally, the UHPLC-Q-Exactive Orbitrap MS was used to identify the compounds of sunflower oil and ozonation sunflower oil, and 10 fatty acids were successfully identified. The results clearly indicated that the ozonized sunflower oil prepared under optimized ozonation conditions achieved a high degree of ozonation (II) and a satisfactory PV/AV ratio. These optimized conditions further proved to be valuable in improving not only the storage stability of ozonized sunflower oil for up to six months but also in ensuring its remarkable antimicrobial effects on Staphylococcus aureus and Candida albicans, with a PV of 165.75 mmol/kg achieving a 100% antibacterial efficacy.
研究领域:
微生物学
·
药物化学
·
生物医学工程
·
皮肤病学
·
天然产物研究
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF PHARMACY AND PHARMACOLOGY
·
2025
·
IF 3.2
Zhou Dan,He Kai,Cai Wei,Li Bin,Zhang Zaiqi
ObjectiveTo identify the anti-inflammatory ingredients of a typical Dong herbal medicine Jiao Mei Gu (JMG) (Cayratia albifolia C.L.Li) and reveal the underlying mechanisms.MethodsFor the first time, the chemical constituents in JMG ethyl acetate extract, which showed the highest anti-inflammatory activity, were analyzed by Ultra-performance liquid chromatography-quadrupole-electrostatic field Orbitrap mass spectrometry (UHPLC-Q-Exactive orbitrap MS). The anti-inflammatory activities and the underlying mechanisms of JMG extracts were evaluated in the lipopolysaccharide (LPS)-induced RAW 264.7 cell model and LPS (10 mg/kg) induced acute lung injury model in BALB/c mice.Key findingsOverall, 65 compounds including lignans, apigenin, quercetin, chrysin, phlorizin, and eriodictyol, etc., were identified in JMG ethyl acetate extract. At 200 mg/kg, JMG ethyl acetate extract reversed the structure change of lung alveoli and inflammatory cell infiltration in LPS-induced acute lung injury model. Compared with the LPS group, the serum levels of IL-1β, IL-6, and TNF-α in the 200 mg/kg JMG-treated group were decreased by 58.6%, 56.5%, and 87.6%, respectively. Western blot results revealed that JMG ethyl acetate extract inhibited LPS stimulated p65 and IκBα phosphorylation in mouse lung.ConclusionThe present study demonstrated that the ethyl acetate fraction of JMG could reverse LPS-induced acute lung hemorrhagic necrosis and inflammatory cell infiltration in mice by preventing the phosphorylation of NF-κB p65 and reducing its nuclear translocation.
研究领域:
生药学
·
民族药理学
·
分析化学
·
炎症研究
·
肺部医学
·
质谱分析
✓ 已验证
产品关联
DOI
PubMed
高影响因子
XENOBIOTICA
·
2025
·
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
·
分析化学
·
药理学
·
民族药理学
·
细胞生物学
✓ 已验证
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）