International Journal of Analytical Chemistry
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2020
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IF 1.678
Zhenzhen Ying,Jingyao Wei,Ruijuan Liu,Fang Zhao,Yifang Yu,Xin Tian
Osimertinib is a novel oral, potent, and irreversible epidermal growth factor receptor tyrosine kinase inhibitor (EGFR-TKI) for treatment of advanced T790M mutation-positive advanced non-small cell lung cancer, which is commonly combined with ginsenoside Rg3 in clinic to enhance the efficacy and minimize adverse reactions. In the present study, a highly sensitive UPLC-MS/MS method was established and validated for analysis of osimertinib in rat plasma according to US FDA guideline. Separation was performed on a C18 (2.1 × 50 mm, 2.6 μm) column using a gradient elution of ammonium formate (10 mM) with 0.1% formic acid buffer (A) and ACN (B) at a flow rate of 0.2 mL/min. Detection was carried out on a triple quadrupole tandem mass spectrometer equipped with electrospray ionization in the MRM mode. The method was validated over a concentration range of 1–400 ng/mL for osimertinib. The intra- and interday accuracy and precision values were within ±15%. No significant degradation occurred under the experimental conditions in stability assays. There was a further investigation on the effects of multiple doses of ginsenoside Rg3 on the pharmacokinetics of osimertinib in rats for the first time. The results implied that osimertinib exhibited a slow absorption and moderate-rate elimination in rats following oral administration. Coadministeration with ginsenoside Rg3 (5 mg/kg, 7 days, i.g.) may have no effect on the pharmacokinetics of osimertinib in rats. The results provide a reference for the clinical concomitant medications of Rg3 and osimertinib.
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Phytochemistry Letters
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2020
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IF 1.459
Yin Zhang,Jianfeng Shi,Qianqian Fei,Yiping Huang,Fenxia Zhu,Jing Wang,Daoquan Tang,Bin Chen
The present study aimed to investigate the effects of steamed notoginseng single-flavored medicine, herb pairs, compound medicine on anemia rats induced by N-acetyl phenyl hydrazine (APH) to explore the underlying hematinic regulation mechanisms. Rats were randomly divided into seven groups: control group (CG); model group (MG); positive control group (PCG); steamed notoginseng group (SNG); ginseng group (GG); herbal pair group (HPG) and compound prescription group (CPG). Day 12 of the experiment, the blood routine examination of the rats was measured. At the same time, the rats' plasma and urine samples were collected. An Ultra-performance Liquid Chromatography-Quadrupole-Time-of-Flight / Mass Spectrometry (UPLC-Q-TOF/MS) with unsupervised principal component analysis (PCA) and supervised partial least squares discriminant analysis (PLS-DA) combined analytical method was established for metabolomics study of steamed notoginseng . Compared with the CG, red blood cell (RBC) and hemoglobin (Hb) levels in the MG were significantly lower (P < 0.01). The results of blood routine examination show that the model of the rats with blood deficiency syndrome have successfully modelled. Compared with the MG, steamed notoginseng can significantly increase the RBC level of rats (P < 0.01), indicating that steamed notoginseng has the blood tonic effect. The related indicators of each administration group showed a good trend of returning to normal. 44 potential biomarkers for hemolytic anemia were screened from plasma and urine samples. Compared with the CG, there were down-regulation seven biomarkers in plasma of the MG, such as retinol, l -valine and arachidonic acid, and 14 biomarkers up-regulated such as protoporphyrin IX and nicotinamide; 28 metabolites such as proline, histidine, phenylalanine, l -arginine and l -tyrosine were up-regulated in urine of the MG. The metabolic level of biomarkers could be changed to a normal state after the rats were given steamed notoginseng , herb pairs, and compound prescriptions. It is presumed that steamed notoginseng plays a role in blood enriching through 12 metabolic pathways, including valine, leucine and isoleucine biosynthesis, phenylalanine, tyrosine and tryptophan biosynthesis, retinol metabolism and so on.
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Drug Design Development and Therapy
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2022
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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.
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JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
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2025
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IF 3.1
Sai Li,Shuangying Yu,Mengyao Zhang,Zeyi Li,Hui Yu,Zhongfu Xing,Beibei Mao,Pan Zhao
In this study, biochars with desirable adsorption capacity were prepared by calcination of herbal medicine residue, and the obtained biochars were loaded on cellulose aerogel through a green synthesis method. The monolithic biochar/cellulose aerogel hybrid was packed in the syringe and used as adsorbent for microextraction in packed syringe (MEPS). After introducing cellulose aerogel as the support, the loss of powdered biochars was avoided, and the entire extraction process can be achieved through simple operation of filtration due to the macroporous structure of cellulose aerogel. Coupled with UPLC-MS/MS, the established method was successfully applied to determine trace level of sulfonamides (SAs) in water samples. Extraction parameters such as pH of sample solution, adsorbent type, sample volume, elution solvent type and elution solvent volume were studied. Under the optimized parameters (pH of sample solution:7, adsorbent type: biochar/cellulose aerogel, sample volume: 20 mL, elution solvent: 0.3 mL methanol, the number of aspiration and dispense of sample solution, washing solvent and elution solvent: 3), desirable linearity correlation coefficient (r) in the range of 0.9951–0.9972 was achieved. The limit of detection varied from 0.00407 to 0.0104 ng/mL, and recovery ranging from 65.3 % to 102.4 % was obtained. The proposed method was demonstrated to be sensitive, accurate and easily operative, providing a convenient protocol for sample pretreatment.
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JOURNAL OF ETHNOPHARMACOLOGY
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2024
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IF 4.8
Tao Chen,Xian Zhou,Minxing Zhu,Xueting Chen,Dennis Chang,Yifan Lin,Wen Xu,Yanfang Zheng,Shaohua Li,Jianyuan Song,Mingqing Huang
Ethnopharmacological relevance Bronchitis is a respiratory disease characterized by a productive cough. Polygala tenuifolia Willd., commonly known as Yuan zhi , is a traditional Chinese herbal medicine used for relieving cough and removing phlegm. Despite its historical use, studies are lacking on the effectiveness of P. tenuifolia in treating bronchitis. Furthermore, the molecular mechanisms underlying the action of its bioactive compounds remain unknown. Aim of the study This study aims to identify the main bioactive compounds responsible for the effects of P. tenuifolia liquid extract (PLE) in treating bronchitis and to elucidate the associated molecular mechanisms. Materials and Methods The main chemical compounds in PLE were identified and determined using ultra-performance liquid chromatography tandem mass spectrometry (UPLC-MS/MS). The antitussive, expectorant and anti-inflammatory activities of PLE were evaluated in an ammonia-induced mouse cough model, a tracheal phenol red excretion mouse model, and a xylene-induced ear swelling mouse model, respectively. A network pharmacology analysis was conducted to investigate the associated gene targets, gene ontology, and KEGG pathways related to the main bio-actives in PLE targeting bronchitis. PLE and its five bioactive compounds were assessed for their potential anti-inflammatory activities in lipopolysaccharide (LPS)-stimulated RAW264.7 cells. Western blot analysis was conducted to elucidate the associated molecular mechanisms. Results Thirty-seven compounds in PLE were identified, and twelve main compounds were further quantified in PLE using UPLC-MS/MS. PLE oral gavage administrations (0.6 and 0.12 mg/kg) for 7 days markedly reduced cough frequency, prolonged latency period of cough, reduced phlegm and inflammation in mice. The network pharmacology analysis identified 57 gene targets of PLE against bronchitis. The PI3K/AKT and MAPK signalling pathways were the top two modulated pathways. In RAW264.7 cells, PLE (12.5-50 μg/mL) significantly reduced cyclooxygenase-2 (COX-2), inducible nitric oxide synthase (iNOS), interleukin (IL)-1β, IL-6 and tumor necrosis factor (TNF)-α. PLE downregulated LPS-elevated protein targets in both PI3K/AKT and MAPK signaling pathways. In PLE, tenuifolin, polygalaxanthone ⅠⅠⅠ, polygalasaponin ⅩⅩⅤⅢ, tenuifoliside B, and 3,6’-Disinapoyl sucrose, were identified as the top five core components responsible for treating bronchitis. These compounds were also found to modulate the protein targets in the PI3K/AKT and MAPK signalling pathways. Conclusions This study demonstrated the potential therapeutic effects of PLE on bronchitis by reducing cough, phlegm and inflammation. The anti-inflammatory action and molecular mechanisms of the 5 main bioactive compounds in PLE were partly validated through the in vitro assays. The findings provide valuable insights into the mechanisms underlying the traditional use of PLE for bronchitis.
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JOURNAL OF CHROMATOGRAPHY A
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2024
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IF 3.8
Ting Tao,Yuyu Cao,Liping Zhang,Dayi Xu,Kaiyuan Pang,Yanli Li,Xiaobao Wei,Zengxian Sun
Thiol amino acids, with great physiological significance, are unstable, and have small molecular weights, as well as very low endogenous concentrations. Therefore, to quantitatively and directly analyze them using liquid chromatography-tandem mass spectrometry is difficult. To overcome these problems, we aimed to prepare a thiol-free amino acid plasm matrix as blank sample to reduce the background for the first time. Using compounds with maleimide group that react with classical thiols to generate water-insoluble products. Reducing agents Tris(2-carboxyethyl)phosphine (TCEP) was applied to cooperate with bismaleimide (DM) for elimination of thiol amino acids from plasma 10 min at room temperature and pH 7. Further, the residual TCEP from plasma were removed using an anion exchange resin within 10 min. Methodological validation analysis revealed good performance in linearity, precision, extraction recovery (≥ 82 %), and stability (except oxidized glutathione). This quantitative analysis was successfully applied to blood samples of 9 people in good health. This study provides a foundation for the development of accurate and rigorous quantitative analysis methods targeting thiol amino acids in different body fluids or tissues. Moreover, it paves the way toward realizing several clinical applications.
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JOURNAL OF ETHNOPHARMACOLOGY
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2025
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IF 5.4
Yuxin Li,Yuanyuan Sheng,Wenxin Xia,Jiahui Yue,Lulu Wang,Xueyan Fu
Ethnopharmacological relevance Zhigancao decoction (ZGCD) is a classic plant-derived compound traditional Chinese medicine, which is widely used in the treatment of arrhythmia, palpitation, weakness of spleen and stomach, and deficiency of qi and blood. However, there are still some deficiencies in the current quality assessment system, especially the lack of systematic selection of quality control indicators. It is urgent to establish a robust quality control paradigm based on multi-dimensional analysis. Aim of the study In this study, combined with the effect of Yiqi Fumai of ZGCD, the Q-marker of ZGCD for the treatment of arrhythmia was effectively identified by multi-dimensional integration of its absorption components and metabolomics data. Materials and methods In this study, a rat model of arrhythmia with heart yin deficiency was used to study the pharmacodynamics of ZGCD. UPLC-Q-TOF/MS was utilized to characterize serum migration components, while integrative metabolomic correlation studies identified critical quality markers (Q-Markers) underlying ZGCD’s antiarrhythmic efficacy. Results Pharmacodynamic evaluation revealed that ZGCD effectively restored dysregulated levels of Malondialdehyde (MDA), Superoxide dismutase (SOD), Lactate dehydrogenase (LDH), Na + /K + -ATPase, Calmodulin (CaM), and Calcium/Calmodulin-Dependent Protein Kinase-II (CAMK2) in arrhythmia models. Subsequent investigations demonstrated ZGCD's capacity to ameliorate cardiac pathology in arrhythmia models, corroborating its traditional efficacy in "replenishing qi and restoring pulse rhythm". In ZGCD-containing serum, a total of 105 components were identified as absorbed into the blood. Among them, 42 were prototype components and 63 were metabolites. In addition, endogenous metabolic marker analysis showed that 29 components showed significant correlation with these biomarkers. Conclusion ZGCD demonstrates efficacy in relieving cardiac arrhythmia and the efficacy of tonifying spleen and stomach is related to the regulation of substance / energy metabolism. Key Q-markers: Glycyrrhizae Radix et Rhizoma Praeparata Cum Melle (Liquiritigenin, Isoliquiritin, 18α-glycyrrhetinic acid); Ginger (Gingerol); Cinnamomum cassia (3,4,5-trimethoxycinnamic acid, cis-cinnamic acid, p-coumaraldehyde, sinapaldehyde, cinnamyl acetate); Ginseng ((20R)-ginsenoside Rh2, F1, ginsenoside); Rehmanniae Radix (Methyl cis-9,10-methylenehexadecanoate); Ass-hide Gelatin (l-Isoleucine, Asp, Leu, Tyr, Met, Pro, His, Lys); Radix Ophiopogonis (L-glutamic acid, linolenic acid); Cannabis Fructus (γ-linolenic acid, THC, cannabidiolate); Zizyphus jujuba (L-α-leucine, L-proline zwitterion, Asp).
研究领域:
药理学
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中医药学
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代谢组学
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心脏病学
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药物分析
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民族药理学
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系统生物学
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JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY
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2025
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IF 5.4
Wei Dai,Liping Dai,Tao Su,Qin Lin,Zhiwen Lin,Shuxin Ye,Peihao Xu,Hongfeng Chen,Xilong Zheng
A green ultrasound-assisted deep eutectic solvent (UAE–DES) method was optimised for extracting flavonoid enzyme inhibitors from Blumea aromatica. Optimal conditions (choline chloride-1,4-butanediol 1:3 molar ratio, 43% water content, 50 mL/g liquid-to-solid ratio, 80 °C ultrasound for 48 min) yielded 3.15% total flavonoids, 45.2% higher than 50% ethanol extraction. Scanning electron microscopy confirmed cell wall disruption. The UAE–DES extract showed the strongest enzyme inhibition among all extracts tested (IC50 35.872 ± 0.294 µg/mL for α-glucosidase, 9.126 ± 0.285 μg/mL for tyrosinase), though the α-glucosidase inhibition was much weaker than acarbose, while tyrosinase inhibition was comparable to kojic acid. Six flavonoids were identified via UPLC-Q-Orbitrap HRMS, including scutellarein and corylin. Molecular docking revealed strong binding affinities (≤ −5 kcal/mol), with corylin showing the highest binding to both enzymes through hydrogen bonds and van der Waals interactions. This approach supports sustainable discovery of natural enzyme inhibitors for antidiabetic and skin-whitening applications.
研究领域:
植物化学
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酶学
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绿色化学
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药学
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分析化学
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Heliyon
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2022
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IF 3.776
Guang-li Bian,Ya-lin Hu,Kai Yan,Xin-jie Cheng,De-qiang Li
Vernonia anthelmintica Willd (VA) is a popular medicinal plant used in local and traditional medicine to manage various disorders. In order to explore the phytochemical profile, antioxidant and enzyme modulatory activities of extracts prepared from the seeds of VA, different extraction methodologies, including modern (accelerated-ASE, ultrasound-UAE, and tissue smashing-TSE extractions) and traditional (maceration and Soxhlet) extractions, were employed and their effects on the activities of the extracts were investigated. The chemical compounds of the extracts were qualitatively analyzed by ultra-high-pressure liquid chromatography-tandem mass spectrometry (UPLC-Orbitrap-MS) technique. Among them, 11 compounds were undoubtedly identified by comparison with reference substance, while 13 compounds were tentatively identified by comparison with literature data, including 8 phenolic acids, 14 flavonoids and 2 esters were identified in the extracts. Additionally, the quantitative analysis found that ASE showed the highest extraction efficiency. The antioxidant activity was determined in vitro via six standard assays. Two key enzymes related to the diseases of vitiligo (tyrosinase) and type II diabetes (α-glucosidase) were adopted to assess the activity of VA extracts against them. All extracts showed potent antioxidant ability with a predominance for that obtained by ASE, which corroborated with the high phenolic (22.62 ± 0.23 mg gallic acid equivalent (GAE)/g extract) and flavonoid contents (68.85 ± 0.25 mg rutin equivalent (RE)/g extract). The extracts obtained by ASE, UAE and SE could increase the tyrosinase activity and all the extracts displayed remarkable inhibitory activity against α-glucosidase. This study demonstrated that the VA extracts obtained by novel extraction techniques such as ASE, could be considered as a positive candidate to be utilized by the food and medical industries, not only for obtaining bioactive compounds to be used as natural antioxidants, but possibly also for its health benefits for therapeutic bio-product development.
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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药学
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CURRENT PHARMACEUTICAL BIOTECHNOLOGY
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2026
·Vol. 27
·期 1
·76-94
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IF 2.6
Zhixin Wang,Shuqin Liu,Ying Zhang,Huaming Xian,Xinzhu Yuan,Changwei Lin,Xisheng Xie
Background Diabetic Kidney Disease (DKD) is a major cause of End-Stage Renal Disease (ESRD) and lacks effective treatments. Tangmaikang Granules (TMK), a multi-herb traditional Chinese medicine formulation, have shown potential in managing DKD. However, the precise active components, molecular mechanisms, and therapeutic advantages of TMK remain unclear. Objective This study tests the hypothesis that TMK granules exert protective effects on DKD by targeting multiple pathways involved in oxidative stress, inflammation, and apoptosis in podocytes through a multi-targeted approach. The aim was to identify TMK’s bioactive components, evaluate its therapeutic potential, and uncover its molecular mechanisms in DKD. Methods The bioactive constituents in TMK were determined through ultra-performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS). Drug targets were identified using SwissTargetPrediction and SuperPred, whereas DKD-associated targets were obtained from the GeneCards, DisGeNET, OMIM, and TTD databases. A Protein-Protein Interaction (PPI) network was constructed, and key targets were identified via topological analysis. Molecular docking and dynamics simulations were performed to evaluate stable binding interactions. GO and KEGG pathway enrichment analyses were conducted to uncover relevant signaling pathways. TMK's effects on oxidative stress, inflammation, and apoptosis in podocytes were assessed using CCK-8, flow cytometry, RT-qPCR, ELISA, and Western blot assays. Results Thirty active compounds and 384 potential therapeutic targets were identified, with eight key targets. Pathway enrichment analysis revealed TMK’s involvement in AGE-RAGE, EGFR, HIF-1, and apoptosis pathways, affecting inflammatory cytokine responses and oxidative stress. In vitro experiments demonstrated that TMK significantly reduced oxidative stress, inflammation, and apoptosis in podocytes by inhibiting the MAPK and NF-κB pathways. Conclusion TMK granules target DKD through a multi-component, multi-target strategy, effectively mitigating oxidative stress and suppressing inflammatory and apoptotic pathways. This study integrates advanced computational and experimental methods, demonstrating TMK’s unique therapeutic potential and providing a robust foundation for its clinical application in DKD management.
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ANALYTICAL AND BIOANALYTICAL CHEMISTRY
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2026
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IF 4.1
Wu Youyi,Wu Jingyi,Lu Xingyu,Wang Yuanjie,Gao Shiqian,Zhao Yang,Zhu Qionghui,Wang Xuedong
This study presented a new method of dispersive liquid–liquid microextraction based on Fe 3 O 4 nanoparticles-enhanced hydrophobic magnetic deep eutectic solvent (NPE-MDES-DLLME) for the simultaneous enrichment of six estrogens and bisphenols in water samples. The enriched analytes were then detected by ultra-performance liquid chromatography-fluorescence detection (UPLC-FLD). The innovations of the proposed method lie in two aspects: synthesis of a new hydrophobic MDES extractant composed of bis(2-ethylhexyl) phosphate, 1-hexanol, and nickel chloride, and addition of Fe 3 O 4 nanoparticles to enhance the extraction efficiency as well as speed up phase separation. Key parameters affecting extraction efficiency, including MDES composition, sample volume, extraction time, and elution conditions, were systematically optimized. Consequently, the method exhibited excellent analytical performance, characterized by good linearity (0.070–500 µg·L −1 , R 2 > 0.99), high enrichment factors (543–640), and low limits of detection (0.021–0.096 µg·L −1 ). When applied to real water samples, the proposed method yielded spiked recoveries ranging from 90.1% to 112.0% with relative standard deviations (RSDs) below 8.0%. Furthermore, greenness assessments using the ComplexAPI and AGREE metrics confirmed the method’s eco-friendliness. The developed NPE-MDES-DLLME/UPLC-FLD method provided a reliable, sensitive, and cost-effective approach for determining ultra-trace levels of estrogenic and bisphenol pollutants in the aquatic environment. Graphical
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FOOD RESEARCH INTERNATIONAL
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2026
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IF 8.8
Yuanyuan Zhao,Yongmao Lu,Tian Yang,Shaohua Hu,Yuanyuan Yan,Xingguo Wang,Wei Wei
Multi-method strategy enhances accuracy in human milk vitamin research. • Mass spectrometry achieved precise 25(OH)D₂/₃ quantification in human milk. • Immunoassays offered rapid screening but showed a 72.98% positive bias. • Liquid chromatography profiled vitamins A and E but lacked sensitivity for D and K. • 25(OH)D₃ increased slightly, while 25(OH)D₂ declined across lactational stages. Accurate analysis of vitamin D in human milk is essential for infant nutrition but remains analytically challenging due to low levels and a complex matrix. This study evaluates a practical multi-method strategy using LC-MS/MS, ELISA, and UPLC-PDA for vitamin D analysis in human milk. LC-MS/MS precisely quantified 25(OH)D₂ and 25(OH)D₃ with assay LOQ of 0.045 ng/mL and 0.100 ng/mL, respectively. ELISA showed a 11.58 ng/mL positive bias of vitamin D which limits use for accurate quantification. UPLC-PDA profiled vitamins A and E effectively but lacked sensitivity for vitamin D. Longitudinally, LC-MS/MS results show 25(OH)D₃ and total 25(OH)D concentrations remained relatively stable, with medians ranging from 0.141 to 0.281 ng/mL and 0.263 to 0.315 ng/mL, respectively, across the study period, while 25(OH)D₂ peaked at 8 weeks before declining. This study establishes LC-MS/MS as the preferred analytical strategy for quantifying 25(OH)D 2 and 25(OH)D 3 in human milk, providing critical data to assess infant nutritional intake and guide clinical interventions. Download: Download high-res image (160KB) Download: Download full-size image
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