MOLECULES
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2026
·Vol. 31
·期 8
·1238
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IF 5.1
Cui-Cui Sun,Yi-Ting Chen,Hai-Xia Xu,Yu-Xian Guo,Qing-Feng Zhang
The flowers ofSophora japonicaL. (SJF) andRobinia pseudoacaciaL. (RPF) are edible and similar in appearance. The chemical constituents of SJF and RPF were compared by UPLC-Q-TOF-MS/MS and HPLC analysis in this study. A total of 29 and 19 constituents were identified in SJF and RPF, respectively. Flavonoid glycosides were the main constituents found in both flowers. The main aglycon moieties found in SJF were quercetin, kaempferol and isorhamnetin, whereas acacetin and kaempferol were the main ones found in RPF. Additionally, the content of flavonoids in SJF was significantly higher than that in RPF, as determined by HPLC. Rutin was the most dominant flavonoid in SJF with a content range of 72.31~88.15 mg/g, followed by quercetin (13.05~20.30 mg/g). Kaempferol-di(rhamnoside)-hexoside was the most dominant flavonoid in RPF with a content range of 25.94~30.00 mg/g. The distinct flavonoid profiles indicated the chemical non-equivalence of SJF and RPF. Therefore, RPF should not be considered a direct substitute for SJF in herbal medicine without further pharmacological and clinical validation.
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CURRENT TOPICS IN MEDICINAL CHEMISTRY
·
2025
·Vol. 25
·期 23
·2757-2772
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IF 3.3
Yan Yang,Kun Li,Feng Cheng,An Kang,Fei Ge
BackgroundJieyu Fuwei Powder (JFP) is a modified prescription of traditional Chinede medicine used to treat functional dyspepsia (FD). However, its components and how it works are still unknown. Identifying the active ingredients of JFP and understanding its therapeutic mechanism for FD were the objectives of the study.MethodsThe compounds present in JFP were analyzed using the UPLC-Q-TOF-MS/MS technique. Potential targets for compounds and diseases were obtained from Swiss Target Prediction and GeneCards databases. A PPI network was created using the STRING database to identify key targets. The Metascape database was utilized for conducting GO and KEGG pathway enrichment analyses. Molecular docking identified active compound-target interactions, validated by FD zebrafish models.ResultsIn total, 65 compounds were identified from JFP and the key active ingredients were Tangeretin, Obovatol, Magnolignan C, Magnolol, Randaiol, Magnolignan A, Luteolin, and Naringenin. The PPI network was constructed, identifying five core targets: SRC, STAT3, PIK3R1, PIK3CA, and MAPK3. JFP primarily regulates anti-depression, promotes gastrointestinal peristalsis, and influences inflammation, according to the enrichment analysis of GO and KEGG pathways. The molecular docking results indicated a strong binding affinity between these five targets and their corresponding compounds. Therefore, the MAPK and PI3K-Akt signaling pathways are important in JFP's effects on FD pathology. Experiments using the zebrafish model confirmed that JFP and its main components could enhance gastrointestinal motility, thus demonstrating the effectiveness of the network pharmacology screening strategy.ConclusionThe study revealed the active ingredients and mechanisms of JFP in treating FD, supporting its clinical application.
研究领域:
中医中药
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药理学
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分析化学
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系统生物学
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天然产物化学
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Food Production Processing and Nutrition
·
2025
·Vol. 7
·期 1
·1-15
·
IF 5.7
Cao Tianzhuo,Hai Xiaoya,Zhao Chenchen,Wang Mengjin,Tong Zihan,Cui Hao,Zhou An,Liu Juan,Yu Nianjun,Xing Lihua
Polygonatum cyrtonema Hua ( P. Hua) has been demonstrated with several biological potentials, such as lipid lowering and anti-inflammatory effects. To evaluate protective the effect of P. Hua aqueous extract (PCHE) on metabolic-associated fatty liver disease (MAFLD), PCHE was analyzed by UPLC-Q-TOF MS to characterize the chemical composition and pharmacodynamic experiments in vivo and in vitro were conducted using PCHE to intervene in MAFLD models. In vitro, a MAFLD cellular model was established by inducing HepG2 cells with free fatty acid (FFA). In vivo, a MAFLD murine model was generated via a high-fat/high-fructose (HFHF) diet in C57BL/6 J mice. The results showed that a total of 32 chemical compounds were detected in PCHE. In both HepG2 cells and HFHF-induced MAFLD mice, high-dose PCHE significantly improved lipid profiles, inhibited excessive hepatic lipid droplet accumulation, and up regulated the mRNA and protein expression of PPARα/CPT-1A/MCAD. In conclusion, PCHE exerted regulatory effects on MAFLD, possibly associated with the modulation of the PPARα/CPT-1A/MCAD signaling pathway. These results provided an vital basis for the development of functional food made up of P. Hua to prevent MAFLD. Graphical
研究领域:
植物化学
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药理学
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代谢性疾病研究
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天然产物
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质谱分析
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CHEMISTRY & BIODIVERSITY
·
2023
·Vol. 20
·期 6
·e202300204
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IF 2.9
Zhike Liang,Zhixia Chen,Xianmei Xue,Cuimin He,Xujiang Yuan
Abrus mollis (MJGC) has been used as a substitute herb for Abrus cantoniensis (JGC) in China. However, an in-depth comparison on their key metabolites and the mechanism of anti-inflammation between these two is not available. In this report, high pressure liquid chromatography equipped with mass spectrometry was applied to capture their flavonoid profiles; transcriptomics was adopted to analyze their anti-inflammatory mechanisms. The results showed that the main flavonoids in MJGC were vicenin-2, schaftoside and isoschaftoside, while those in JGC were vicenin-1 isomer and schaftoside isomer. The anti-inflammatory activity of JGC was slightly stronger than that of MJGC. The number of differential expression genes regulated by JGC was significantly higher than MJGC. JGC regulated 151 (42 up and 109 down) of inflammation related genes, while MJGC regulated 58 (8 up and 50 down) of inflammation related genes. The results of this study provided scientific evidence and guidance for the substitution of MJGC and JGC.
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FITOTERAPIA
·
2022
·
IF 3.204
Jili Zou,Siran Wu,Bi Sheng,Jing An,Junhua Meng,Wang Xiong,Jiahan Tao,Wang Han,Lin Zhao,Hanlin Xu,Yonggang Chen
Objective: To investigate changes in the chemical composition of malts under different germination cycles and prepared with different processing methods, thus providing a reference for the clinical application of malt in disease treatment. Methods: Nine malt samples were analyzed by ultra-performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS/MS), and the MS fragmentation pathway of 4 compounds (including hordenine , gramine , N -methyltyramine and catechin) were also analyzed. Results: By database comparison and literature search, we detected 31 compounds in raw barley and 33 compounds in both raw malt and roasted malt. Nonetheless, the most of these 33 compounds were detected higher contents in raw malt than in roasted malt. Besides, we detected 15 compounds in brown malt. At Day1 of germination, 31 compounds were detected in malt, without two alkaloids (representative: hordenine). At Day2–5, 33 compounds were detected, with different contents as shown by the peak area comparison; hordenine had a gradually increasing abundance; and nearly one third of the chemical components in barley increased gradually, one third decreased gradually, and one third tended to be stable. Conclusion: Malts under different germination cycles and prepared with different processing methods have varying active ingredients, and especially brown malt exhibits a serious loss of compounds. The tight association between the chemical composition and clinical application of malt offers a basis to the clinically scientific and reasonable selection of Chinese medicinal materials for treatment purposes.
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JOURNAL OF ETHNOPHARMACOLOGY
·
2024
·
IF 4.8
Yanjun Yang,Zhouyang Qian,Chenhui Wu,Yue Cheng,Bing Yang,Jianguo Shao,Jing Zhao,Xiangjun Zhu,Xiaobin Jia,Liang Feng
Ethnopharmacological relevance Pudilan Xiaoyan Oral Liquid (PDL) is a proprietary Chinese medicinal preparation approved by the State for treating acute pharyngitis in both adults and children (Approval No. Z20030095). It is worth noting that children exhibit unique physiopathological characteristics compared to adults. However, the in vivo regulatory characteristics of PDL in treating acute pharyngitis in children remain incompletely understood. Aim of the study The differential absorption and metabolism characteristics of the main pharmacological components in PDL in young and adult rats were investigated with a view to providing a reference for preclinical data of PDL in medication for children. Materials and Methods This study utilized UPLC-Q-TOF-MS to investigate the pharmacodynamic material basis of PDL. The focus was on the gastrointestinal digestion and absorption characteristics of organic acid components in PDL (PDL-OAC), known as the primary pharmacodynamic components in this formulation. The research combined in vitro dynamic simulation and a Quadruple single-pass intestinal perfusion model to examine these characteristics. The permeability properties of PDL-OAC were evaluated using an artificial parallel membrane model. Additionally, an acute pharyngitis model was established to evaluate the histopathological condition of the pharynx in young rats using H&E staining. The levels of IL-1 β , TNF- α , IL-6, and IL-10 in blood and pharyngeal tissue homogenates of young rats were quantified using ELISA kits. Results A total of 91 components were identified in PDL, including 33 organic acids, 24 flavonoids, 14 alkaloids, 5 terpenoids and coumarins, 3 sugars, and 12 amino acids. The PDL-OAC exhibited a significant reduction in IL-1 β , TNF- α , IL-6, and IL-10 levels in the pharyngeal tissues of young rats with acute pharyngitis. Results from dynamic simulation studies of gastrointestinal fluids revealed that the PDL-OAC (Specifically chlorogenic acid (CGA), gallic acid (GA), chicoric acid (CRA), and caffeic acid (CA)) were effectively stabilized in the gastrointestinal fluids of both children and adults in vitro . Young rats, characterized by thinner intestinal walls and higher permeability, efficiently absorbed the four organic acids across the entire intestinal segment. The absorption of CGA, GA, and CRA followed a concentration-dependent pattern, with CGA and GA absorption being influenced by exocytosis. Conclusion The efficacy of the PDL-OAC in treating acute pharyngitis was demonstrated in young rats. The absorption rate of these components was observed to be faster in young rats compared to adult rats, underscoring the need for dedicated studies on the drug's usage in children. This research provides valuable insights for the appropriate clinical use of PDL in pediatric patients.
研究领域:
药理学
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民族药理学
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儿科
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药学
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LWT-FOOD SCIENCE AND TECHNOLOGY
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2024
·
IF 6
Mengting Lai,Hongzhu Chen,Xiaozhen Liu,Fuxiang Li,Fengyuan Liu,Yuting Li,Jingkun Yan,Li Lin
The aim of this study was to reveal the phenolic profile of mangosteen ( Garcinia mangostana L. ) pericarp and investigate their inhibitory effects on α-amylase and α-glucosidase. Mangosteen pericarp polyphenols (MPP) obtained by acetone extraction were fractionated with gradient ethanol elution. A total of twenty nine phenolic chemicals were found and quantified by UPLC-Q-TOF-MS/MS. MPP eluted by the 60% ethanol solution (MPP 60% ) showed the highest total phenolic content. Moreover, MPP 60% displayed the greatest inhibition activities on α-amylase and α-glycosidase by competitive and mixed inhibitions. Mechanistically, the inhibitory effects of MPP 60% on α-amylase and α-glucosidase involved the changes of the secondary structure as well as the static fluorescence quenching of these enzymes. Pearson correlation coefficients revealed that proanthocyanidin B2, quercetin glucoside, and mangostain contributed most to inhibiting the activities of α-amylase and α-glucosidase. This study indicated that polyphenols from mangosteen pericarps can be developed into potential inhibitors of α-amylase and α-glucosidase, offering a viable strategy for the valorization of mangosteen pericarps.
研究领域:
食品科学
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药理学
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生物化学
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Journal of Analytical Methods in Chemistry
·
2026
·
IF 2.1
Mengyue Zhang,Feng Han,Mingxuan Yang,Zhishan Ye,Ying Cui,Yuefei Wang,Jing Yang,Xin Chai
Fuganlin oral liquid (FOL) has been clinically employed for the treatment of pediatric qi deficiency colds, manifesting symptoms such as fever, cough, asthma, and sore throat. However, the chemical composition and bioactive components of FOL have not been clearly elucidated. In this study, a comprehensive qualitative analysis of FOL was conducted utilizing ultra‐high‐performance liquid chromatography coupled with quadrupole time‐of‐flight mass spectrometry in conjunction with network pharmacology. A total of 124 chemical components were tentatively characterized, comprising flavonoids, phenolic acids, saponins, coumarins, and others. Among these, 43 compounds were unequivocally identified by comparison with authentic reference standards. Furthermore, network pharmacology analysis revealed that the ingredients of FOL exhibited anti‐inflammatory properties and demonstrated potential efficacy in relieving cough and asthma associated with respiratory tract infections. Collectively, this study provides the first comprehensive characterization of the chemical composition in FOL and explores the potential pharmacological mechanisms of its bioactive constituents, thereby providing scientific support for quality control standards and clinical applications.
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INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
·
2023
·
IF 8.2
Peiyi Jin,Linzhou Chen,Jinjian Zhong,Tiefeng Yuan,Lin Gan,Jilong Huang,Liping Wang,Huajun Fan,Chen Lin
Dioscoreae nipponica Makino ( D. nipponica ) as the rhizome of dioscoreaceae rich in steroidal saponins, has been reported to have the hypolipidemic effects etc. However, it is still unclear which exact active components are primary responsible for the beneficial effects. This study was conducted to fish out the lipase inhibitors from D. nipponica , and evaluate the inhibitory activity on porcine pancreatic lipase (PPL) through in vitro kinetic assay using p -nitrophenyl palmitate as substrate. Accordingly, the ethanolic extract was subjected to D101 macroporous resin purification for spectrophotometric screening, high performance liquid chromatography (HPLC) separation and structural characterization by ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry. Through orlistat validation, the PPL inhibitory activity and IC 50 value of the extract were respectively 68.34 ± 1.47 % and 107.05 μg/mL under the optimized inhibition conditions. From 6 steroidal saponins identified, the inhibitory components named the protodioscin, protogracillin, dioscin and gracillin were fished out by grouping separation and HPLC analysis. Furthermore, dioscin and gracillin with the parent structure of diogenin were confirmed as the major inhibitors by virtue of stability tests based on transformation of protodioscin and protogracillin. Finally, the inhibitory mechanism of the major inhibitors toward PPL was further clarified by kinetic analysis and molecular docking analysis. The proposed method not only revealed the PPL inhibitory components in D. nipponica , but also provided an effective approach to hierarchical screening of PPL inhibitors from natural plants.
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ULTRASONICS SONOCHEMISTRY
·
2025
·
IF 9.7
Ziyu Lv,Jing Ma,Chi Wei,Jiaqi Wang,Dan Wang,Xinxin Cheng,Guoliang Chen,Luis A.J. Mur,Yanfeng Wang,Duo Cao
Bitter orange flowers (BOF), a renowned medicinal and edible botanical resource, are rich in phenolic compounds with significant potential for health and industrial applications. However, efficient extraction and purification techniques for recovering bioactive phenolics remain underexplored. To address this gap, this study aimed to develop an eco-friendly integrated strategy combining natural deep eutectic solvent-ultrasound synergistic extraction (NADES-USE) with adsorptive purification for efficient recovery of total phenolics from BOF (BOF-TP). First, choline chloride-ethylene glycol (ChCl-EG) was determined to be the optimal extraction solvent from 12 synthesized NADESs and 3 common solvents. Employing Box-Behnken design (BBD), the optimized parameters for NADES-USE (38 % aqueous ChCl-EG, 18 mL/g, 345 W, 43 min, and 55 °C) resulted in a BOF-TP yield of 104.58 ± 0.34 mg/g, which was 1.30 to 2.16 times higher than those achieved with conventional solvents. Then, AB-8 resin demonstrated optimal adsorption–desorption performance for BOF-TP, with adsorption behavior strongly conforming to Langmuir isotherm and pseudo-second-order kinetic models. Thermodynamic analysis confirmed a spontaneous, exothermic physisorption process with decreasing entropy. The breakthrough curves and gradient elution curves were utilized to establish a chromatographic purification process for crude BOF-TP extracts, achieving a purity of 75.62 ± 0.95 %. Finally, a validated UPLC-Q/TOF-MS/MS method facilitated comprehensive chemical characterization and simultaneous quantification of seven bioactive compounds, serving as a basis for the quality control of purified BOF-TP extracts. In conclusion, this work demonstrates that the combination of NADES-USE and adsorptive purification offers significant potential for producing highly purified BOF-TP extract for further use in food and pharmaceutical applications.
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FOOD RESEARCH INTERNATIONAL
·
2025
·
IF 8
Hui Zhang,Mengjia Xu,Ming Yang,Jun Ding,Mingquan Guo
The seeds of Cassia obtusifolia L. (Cassia seed) have long been utilized as an edible traditional Chinese medicinal herb and tea with various health benefits, including improving obesity and protecting eyesight. In this work, we developed a rapid screening method based on pancreatic lipase (PL)-functionalized magnetic composite nanoparticles coupled with ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry (UPLC-QTOF-MS/MS) and molecular networking analysis. This method utilized the advantages of polydopamine (PDA) and metal-organic frameworks (MOFs) functionalized magnetic core-shell structures (Fe 3 O 4 @PDA@MOFs MNPs), significantly enhancing the immobilization efficiency and performance of PL. The enzyme loading capacity was increased by 1.5-fold, and notable improvements in reusability and storage stability were also observed. By using this immobilized enzyme model in combination with UPLC-QTOF-MS/MS, 22 potential PL inhibitors were selectively screened and identified from the seeds of Cassia obtusifolia L. Molecular network analysis was innovatively introduced to improve the efficiency of compound identification by summarizing the similarity of mass spectral fragments. The inhibitory activities of three representative ligands of Cassiaside B, Biochanin A 7-glucoside and Aurantio-obtusin were further investigated. Molecular docking analysis revealed that the amino acid residue ASP249 in lipase contributes a significant role in the binding of active ligands to lipase. Overall, this proposed screening strategy, characterized by its specificity in enzyme binding and the convenience of functionalized magnetic separation, presents promising prospects for rapid and high-throughput screening of active components and drug candidates from natural resources.
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PHYTOCHEMICAL ANALYSIS
·
2023
·Vol. 34
·期 3
·347-362
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IF 3.3
Jinxia Wei,Yuanyuan Wang,Yue Zhang,Yanxue Zheng,Jia Shao,Wenbo Cheng,Yubo Li
Introduction Menispermi Rhizoma (MR), the dried rhizome of Menispermum dauricum DC. (Menispermaceae), has been used to treat sore throat, enteritis, dysentery, and rheumatic arthralgia. Despite extensive research on its pharmacological effects, the chemical components in vitro and in vivo have not been thoroughly studied. Objective To establish an efficient method for rapid classification and identification of alkaloids in MR and its preparations, as well as metabolites in vivo after oral administration of MR. Methods Rapid identification of alkaloids and absorbed components of MR was performed using ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) coupled with UNIFI software. Moreover, the characteristic fragmentations and neutral losses of different types of alkaloids in MR were summarised to realise the rapid classification of alkaloids. Results A total of 55 components were unambiguously or tentatively identified in MR. Among them, 37 and 31 components were found in MR capsules and tablets, respectively. Meanwhile, 109 compounds were tentatively identified in rat plasma, urine and faeces, including 55 prototypes and 54 metabolites. Hydrogenation, hydroxylation, methylation, glucuronic acid and sulphate conjugations were the dominating metabolic fates of alkaloids. Conclusion The data post-processing strategy established could greatly enhance the structural identification efficiency. The results obtained might lay the foundation for further interpretation of clinical effects, mechanism of action and quality control of MR.
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