Search Results (85)

Background/Objectives: Water deficit during the pod filling stage severely limits the productivity of common beans (Phaseolus vulgaris). Although the effects of water scarcity have been extensively studied in leaves and roots, the contribution of xylem sap to systemic metabolic adaptation remains poorly understood. This study investigated genotype-specific metabolic changes in xylem sap exudates in response to water deficit in two common bean genotypes with contrasting growth rates. The OTI genotype has a growth cycle of 120 days, while Rosa La Bufa (RB) completes its cycle in 80 days under both well-watered and water deficit conditions. Methods: Physiological responses were evaluated, and xylem sap exudate metabolites were profiled using untargeted UPLC–ESI–QTOF–MS. Protein–metabolite interaction networks were reconstructed using STITCH v5 to identify genotype-specific metabolic organization under stress. Results: Water deficit reduced the abundance of multiple xylem metabolites, including flavonoids, isoflavones, phenolic acids, sugars, amino acids, and oxylipin-related compounds, indicating systemic metabolic contraction. OTI exhibited extensive metabolic changes characterized by enrichment of citrate, aromatic amino acids, glycolytic intermediates, flavonoid glycosides, and detoxification-associated metabolites, consistent with active carbon remobilization and oxidative stress responses. In contrast, RB accumulated isoflavones, including genistein, biochanin A, and baicalein, together with glycosylated triterpenoid saponins. Network analysis revealed that OTI developed a broad stress-responsive interactome that integrated phenylpropanoid metabolism, carbon remobilization, and detoxification pathways, whereas RB maintained a compact interactome reinforced by oxylipin-, jasmonate-, and isoflavone-associated modules. Conclusions: Xylem sap undergoes genotype-dependent metabolic adjustment under water deficit, suggesting contrasting drought adaptation strategies. Long growth cycle genotypes activate extensive metabolic plasticity, whereas reduced growth cycle genotypes rely on more specialized defense networks. These findings highlight xylem metabolomics as a valuable approach for understanding systemic drought adaptation and identifying putative metabolic biomarkers associated with drought resilience in common beans. Full article

Dandelion, a herb with medicinal and nutritional properties, was studied for the stability and neuroprotective effects of polyphenols from its flowers, roots, and leaves during in vitro simulated digestion. Using UPLC-QTOF-ESI-MS/MS, 84 phenolic metabolites were identified, with flavonoids being most abundant in flowers and phenolic acids in leaves and roots. In vitro neuroprotection assays revealed that leaf polyphenols exhibited the highest inhibition rates against acetylcholinesterase and lipoxygenase, while flower polyphenols showed the strongest scavenging activity against reactive nitrogen species. After simulated digestion, total phenol and flavonoid contents increased significantly. Notably, polyphenols from all dandelion parts demonstrated the strongest inhibition of acetylcholinesterase during the oral phase, while the small intestine phase showed the greatest inhibition of lipoxygenase and reactive nitrogen species. Moreover, leaf polyphenols maintained the highest inhibitory effect on acetylcholinesterase throughout all digestive stages, suggesting that dandelion leaves are a promising functional food for preventing neurodegenerative diseases. Full article

Ginger (Zingiber officinale) is a widely recognized functional food, known for its anti-inflammatory, antioxidant, and digestive health benefits largely attributed to gingerol-related compounds. While traditional extraction-based methods have been used to characterize these metabolites, they often compromise the spatial context within tissues. This study represents the first application of matrix-assisted laser desorption/ionization mass spectrometry imaging (MALDI MSI) with ion mobility spectrometry (IMS) to map the detailed spatial distribution of key ginger metabolites (6-, 8-, and 10-gingerols and shogaols) in a complex matrix of an intact rhizome tissue. Rhizomes from five ginger accessions collected in Negros Occidental, Philippines, were cryosectioned at 20 μm, coated with 2,5-dihydroxybenzoic acid (DHB) matrix, and analyzed using MALDI MSI at 100 µm spatial resolution across an m/z range of 50–1200. The MALDI MSI revealed that 6-, 8-, and 10-gingerols were predominantly localized in the stele and cortex regions, while shogaols exhibited broader distribution, including the epidermis. Principal component analysis (PCA) on UPLC-ESI-QTOF-MS data of methanolic rhizome extracts revealed clustering patterns among the five ginger accessions. These findings provide a spatially resolved metabolomic profile of gingerols and shogaols, offering novel insights into the anatomical localization of bioactive compounds. This integrative approach establishes a foundation for future studies on ginger physiology, breeding, and quality control of ginger-derived natural products. Full article

The all-d-enantiomeric-peptide RD2 was developed for the treatment of Alzheimer’s disease. This study aimed to develop a specific and highly sensitive liquid chromatography-mass-spectrometric (UHPLC-ESI-QTOF) method for quantifying RD2 in the mouse brain and to validate it according to the ICH M10 guideline to investigate the pharmacokinetic profile of RD2 in its target organ. Sample preparation, chromatographic separation and quantification were very challenging due to RD2’s highly hydrophilic properties, the complex matrix and the required lower limit of quantification (LLOQ). Chromatographic separation was performed on an Acquity UPLC BEH C18 column (2.1 × 100 mm, 1.7 μm particle size) within 5 min at 50 °C with a flow rate of 0.5 mL·min⁻¹. Mobile phases consisted of water and acetonitrile with 0.2% formic acid and 0.015% heptafluorobutyric acid. Ions were generated by electrospray ionization in the positive mode, and RD2 was quantified by QTOF-MS. The developed extraction method revealed complete recovery. The linearity of the calibration curve was in the range of 2 ng·mL⁻¹ to 500 ng·mL⁻¹ (R² > 0.99) with a LLOQ of 5 ng·mL⁻¹. The intraday and interday accuracy and precision ranged from 0.4% to 12.2% and from 1.0% to 12.0%. RD2 remained stable in the freshly homogenized brain even after several freeze–thaw cycles, but stability decreased over time during long-term storage at −80 °C. Using this validated method, RD2-spiked brain homogenate samples and samples of a pharmacokinetic study with RD2 in mice were analyzed. Full article

This study evaluated hot-water infusion as a practical and sustainable extraction method for functional flower petal teas. Six edible flowers—Tagetes erecta, Lonicera japonica, Celosia argentea var. cristata, Centaurea cyanus, Hibiscus sabdariffa, and Malva sylvestris—were compared under hot-water and 80% ethanol extraction. Hot-water extraction was performed at 100 °C for 15 min. Hot-water extracts showed 1.3–4.0 times higher total phenolic content (TPC) and stronger antioxidant activities (ABTS, DPPH, and FRAP) than 80% ethanol extracts, reflecting efficient extraction of hydrophilic phenolic acids. UPLC-ESI-Q-TOF-MS and GC–MS analyses of hot-water extracts revealed chlorogenic acid, caffeic acid, coumaric acid derivatives, flavonoid glycosides, and aroma volatiles such as hexanal and α-pinene. These findings confirm that simple hot-water infusion effectively recovers both bioactive and aroma-active compounds, supporting its application in developing safe, natural, and functional flower teas. Full article

This study examined the phytochemical compositions of ten Sapindus mukorossi samples from two regions in Korea: Suwon and Daegu. The Folin–Ciocalteu method was used to calculate the total polyphenol content (TPC). Among all extracts tested, leaf samples from Suwon and Daegu (SLE and DLE) exhibited the highest TPC at 2.70 and 2.90 mg tannic acid equivalent/g extract. Similarly, a modified aluminum chloride colorimetric test was used to determine the total flavonoid content (TFC). Similar results were obtained, with SLE and DLE having TFC values of 40.71 and 41.07 mg quercetin equivalent/g extract, respectively. Liquid chromatography with tandem mass spectrometry was used to detect 13 compounds, whereas high-performance liquid chromatography was used to quantify the prominent compounds: rutin, nicotiflorin, and narcissin. Among these, rutin was the most abundant, especially in SLE and DLE (54.37 and 70.21 mg/g, respectively). Furthermore, rutin significantly contributed to the total content of these samples at 78.31 and 85.44 mg/g, respectively. There were significant variations in the distribution of these compounds across different parts of the plant. These findings highlight the importance of S. mukorossi as a source of natural bioactive chemicals and pave the way for further research into its potential applications in healthcare products. Full article

Background: Centranthera grandiflora Benth is commonly utilized in China to take advantage of its purported health benefits. Methods: Here, the chemical composition, nutritional value, and bioactivity of C. grandiflora Benth extract (CGE) are characterized, and the mechanisms through which it functions were explored. Results: CGE was found to exhibit a favorable nutritional and biosafety profile, especially due to its high amino acid and mineral contents. A UPLC-ESI-Q-TOF/MS approach identified 20 compounds. Through network pharmacology analyses, the antioxidant activity of CGE was found to be mediated through the PI3K/Akt pathway, with molecular docking results providing support for mussaenoside and azafrin as important bioactive compounds. At the cellular level, antioxidant activity of key protective antioxidants including GSH-Px and SOD while suppressing ROS accumulation, levels of damage-related factors (MDA, NO, TNF-α, IL-1β, and IL-6), and iNOS and COX-2 in RAW264.7 cells treated with LPS. These findings offer potential evidence for using CGE to lower oxidative stress and inflammation. Further analyses demonstrated the ability of CGE to promote Nrf2 and HO-1 upregulation, whereas Keap1 levels were suppressed, as were PI3K/Akt/NF-κB proteins. In light of these results, CGE appears to be able to act via simultaneously enhancing Nrf2/HO-1 activity and reducing that of PI3K/Akt/NF-κB. Conclusions: CGE, as a rich source of iridoid glycosides and other nutrients, may thus be a valuable dietary supplement for use in food applications. Full article

Spent coffee grounds constitute a waste product that has attracted potential interest as a rich source of secondary metabolites such as polyphenolic compounds with antioxidant properties. In this work, aqueous extracts from samples of different spent coffee grounds from Costa Rica were prepared and analyzed using ultra-performance liquid chromatography coupled with high-resolution mass spectrometry using a quadrupole time-of-flight analyzer (UPLC-QTOF-ESI MS). This allowed for the identification of twenty-one compounds, including fourteen phenolic acids, three caffeoylquinic lactones, and four atractyligenin diterpenes. In addition, using UPLC coupled with a diode array detector (UPLC-DAD), we quantified the levels of caffeine (0.55–3.42 mg/g dry weight [DW]) and six caffeoylquinic and feruloylquinic acids (0.47–5.34 mg/g DW). The highest value was found for the fine-grind sample (EXP), both for phenolic acids and for total polyphenols (9.59 mg gallic acid equivalents [GAE]/g DW), compared to 2.13 and 1.70 mg GAE/g DW for the medium-grind (GR) and coarse-grind samples (PCR), respectively. The results obtained from the antioxidant evaluations using the 2,2-diphenyl-1-picrylhydrazyl assay (IC₅₀ 0.0964–6.005 g DW/L), the ferric-reducing antioxidant power (PFRAP) analysis (0.0215–0.1385 mmol FeSO₄/g DW), the oxygen radical absorbance capacity (ORAC) assessment (45.7–309.7 μmol Trolox/g DW), and the Trolox equivalent antioxidant capacity (TEAC) assay (3.94–23.47 mg Trolox/g DW) also showed the best values for the fine-grind sample, with results similar to or higher than those reported in the literature. Statistical Pearson correlation analysis (p < 0.05) indicated a high correlation (R ≥ 0.842) between all antioxidant analyses, the total polyphenols, and the phenolic acid quantification using UPLC-DAD. These results show the potential for further studies aiming to exploit this waste product’s bioactive properties, constituting the first detailed study of spent coffee grounds from Costa Rica. Full article

Mexico is considered one of the countries with the greatest diversity of the Salvia genus. A significant percentage of its species are known for their use in traditional medicine, highlighting their use as an analgesic. The objective of this work was to determine the chemical composition of the methanolic extracts of S. cinnabarina, S. lavanduloides and S. longispicata through untargeted metabolomics, as well as the in vivo evaluation of the antinociceptive effect and acute oral toxicity. The chemical profiling was performed using ultra-high performance liquid chromatography coupled with a high-resolution mass spectrometry (UPLC-ESI^+/−-MS-QTOF) system and tentative identifications were performed using a compendium of information on compounds previously isolated from Mexican species of the genus. Pharmacological evaluation was carried out using the formalin test and OECD guidelines. The analysis of the spectrometric features of the mass/charge ratios of the three salvias shows that a low percentage of similarity is shared between them. Likewise, the putative identification allowed the annotation of 46 compounds, mainly of diterpene and phenolic nature, with only four compounds shared between the three species. Additionally, the extracts of the three salvias produced a significant antinociceptive effect at a dose of 300 mg/kg administered orally and did not present an acute oral toxicity effect at the maximum dose tested, indicating a parameter of LD₅₀ > 2000 mg/kg. The exploration of the chemical profile of the three salvias by untargeted metabolomics shows that, despite being species with antinociceptive potential, they have different chemical profiles and therefore different active metabolites. Full article

Legumes are a rich source of polyphenolic compounds known for their ability to promote health. Under stress conditions, legumes have been shown to produce higher levels of secondary metabolites, as a defensive mechanism. Hence, the present study aimed to induce legume seeds (e.g., soybean, chickpea, green pea, and red kidney bean) by inoculating them with Aspergillus sojae (A. sojae) and to evaluate the extracts for phytoalexins, phenolics, and antioxidant, antiobesity, and antidiabetic potentials. The UPLC-DAD findings of A. sojae-induced legumes showed medicarpin and maackiain in chickpea, pisatin in green pea, glyceollin I-III in soybean, and kievitone and phaseollin in red kidney bean. All induced legumes exhibited a higher total polyphenol content compared to the non-induced ones. Among induced legumes, soybean exhibited a higher (4.85 mg GAE/g) polyphenol content. The UPLC-ESI-QTOF-MS/MS findings established that legumes contained substantial levels of protocatechuic acid, vanillic acid, ferulic acid, chlorogenic acid, coumaric acid, 4-hydroxybenzoic acid, and caffeic acid. The results of antioxidant assays revealed a significantly higher level of activity in induced red kidney bean and soybean, whereas the level of activity in non-induced legumes was markedly lower. Moreover, induced red kidney bean effectively inhibited α-glucosidase (87.2%) and α-amylase (63.90%) at 5 mg/mL. Additionally, the maximum lipase inhibitory effects were displayed by induced soybean (72.54%) at 20 mg/mL. Full article

Background: Identification of specific urine metabolic profiles for patients diagnosed with papillary thyroid carcinoma (TC) vs. benign nodules (B) to identify specific biomarkers and altered pathways compared to those of healthy controls (C). Methods: Patient urine samples were collected, before surgery and after a histological confirmation of TC (n = 30) and B (n = 30), in parallel with sample collection from healthy controls (n = 20). The untargeted and semi-targeted metabolomic protocols were applied using UPLC-QTOF-ESI⁺-MS analysis, and the statistical analysis was performed using the Metaboanalyst 6.0 platform. The results for the blood biomarkers, previously published, were compared with the data obtained from urine sampling using the Venny algorithm and multivariate statistics. Results: Partial least squares discrimination, including VIP values, random forest graphs, and heatmaps (p < 0.05), together with biomarker analysis (AUROC ranking) and pathway analysis, suggested a specific model for the urinary metabolic profile and pathway alterations in TC and B vs. C, based on 190 identified metabolites in urine that were compared with the serum metabolites. By semi-targeted metabolomics, 10 classes of metabolites, considered putative biomarkers, were found to be responsible for specific alterations in the metabolic pathways, from polar molecules to lipids. Specific biomarkers for discrimination were identified in each class of metabolites that were either upregulated or downregulated when compared to those of the controls. Conclusions: The lipidomic window was the most relevant for identifying biomarkers related to thyroid cancer and benign conditions, since this study detected a stronger involvement of lipids and selenium-related molecules for metabolic discrimination. Full article

Insomnia is the second most prevalent mental illness worldwide. Periostracum cicadae (PC), as an animal traditional Chinese medicine with rich pharmacological effects, has been documented as a treatment for children’s night cries, and later extended to treat insomnia. This study aimed to investigate the effects of PC extract and N-acetyldopamine compounds in ameliorating insomnia. The UPLC-ESI-QTOF-MS analysis determined that PC extract mainly contained N-acetyldopamine components. Previously, we also isolated some acetyldopamine polymers from PC extract, among which acetyldopamine dimer A (NADA) was present in high content. Molecular docking and molecular dynamic simulations demonstrated that NADA could form stable complexes with 5-HT1A, BDNF, and D2R proteins, respectively. The effects of PC extract and NADA on insomnia were evaluated in the PCPA-induced insomnia model. The results indicated that PC extract and NADA could effectively ameliorate hypothalamic pathology of insomnia rats, increase the levels of 5-HT, GABA, and BDNF, and decrease the levels of DA, DOPAC, and HVA. Meanwhile, the PC extract and NADA also could significantly affect the expression of 5-HT1A, BDNF, and DARPP-32 proteins. This study proved that PC extract and acetyldopamine dimer A could effectively improve PCPA-induced insomnia in rats. It is speculated that the main pharmacological substances of PC were acetyldopamine components. Full article

Over the years, there has been notable progress in understanding the pathogenesis and treatment modalities of diabetes and its complications, including the application of metabolomics in the study of diabetes, capturing attention from researchers worldwide. Advanced mass spectrometry, including gas chromatography–tandem mass spectrometry (GC-MS/MS), liquid chromatography–tandem mass spectrometry (LC-MS/MS), and ultra-performance liquid chromatography coupled to electrospray ionization quadrupole time-of-flight mass spectrometry (UPLC-ESI-Q-TOF-MS), etc., has significantly broadened the spectrum of detectable metabolites, even at lower concentrations. Advanced mass spectrometry has emerged as a powerful tool in diabetes research, particularly in the context of metabolomics. By leveraging the precision and sensitivity of advanced mass spectrometry techniques, researchers have unlocked a wealth of information within the metabolome. This technology has enabled the identification and quantification of potential biomarkers associated with diabetes and its complications, providing new ideas and methods for clinical diagnostics and metabolic studies. Moreover, it offers a less invasive, or even non-invasive, means of tracking disease progression, evaluating treatment efficacy, and understanding the underlying metabolic alterations in diabetes. This paper summarizes advanced mass spectrometry for the application of metabolomics in diabetes mellitus, gestational diabetes mellitus, diabetic peripheral neuropathy, diabetic retinopathy, diabetic nephropathy, diabetic encephalopathy, diabetic cardiomyopathy, and diabetic foot ulcers and organizes some of the potential biomarkers of the different complications with the aim of providing ideas and methods for subsequent in-depth metabolic research and searching for new ways of treating the disease. Full article

In this study, flower and leaf extracts of Colvillea racemosa were considered a source of bioactive compounds. In this context, the objective of the study focused on investigating the anticancer potential as well as the phytochemical composition of both extracts. The extracts were analyzed by UPLC-ESI-QTOF-MS, and the bioactivity was tested using in vitro antioxidant assays (FRAP, DPPH, and ABTS) in addition to cytotoxic assays on non-small cell lung cancer cell line (A549). Our results clearly indicated the potent radical scavenging capacity of both extracts. Importantly, the flower extract exhibited a greater antioxidant capacity than the leaf extract. In terms of cytotoxic activity, leaf and flower extracts significantly inhibited cell viability with IC₅₀ values of 17.0 and 17.2 µg/mL, respectively. The phytochemical characterization enabled the putative annotation of 42 metabolites, such as saccharides, phenolic acids, flavonoids, amino acids, and fatty acids. Among them, the flavonoid C-glycosides stand out due to their high relative abundance and previous reports on their anticancer bioactivity. For a better understanding of the bioactive mechanisms, four flavonoids (vitexin, kaempferol-3-O-rutinoside, luteolin, and isoorientin) were selected for molecular docking on hallmark protein targets in lung cancer as represented by γ-PI3K, EGFR, and CDK2 through in-silico studies. In these models, kaempferol-3-O-rutinoside and vitexin had the highest binding scores on γ-PI3K and CDK2, followed by isoorientin, so they could be highly responsible for the bioactive properties of C. racemosa extracts. Full article

Our group previously demonstrated that Caesalpinia mimosoides Lamk exhibits many profound biological properties, including anticancer, antibacterial, and antioxidant activities. However, its antiviral activity has not yet been investigated. Here, the aqueous extract of C. mimosoides was prepared from the aerial parts (leaves, stalks, and trunks) to see whether it exerts anti-influenza (H1N1) effects and to reduce the organic solvents consumed during extraction, making it a desirable approach for the large-scale production for medical uses. Our plant extract was quantified to contain 7 g of gallic acid (GA) per 100 g of a dry sample, as determined using HPLC analysis. It also exerts potent antioxidant activities comparable to those of authentic GA. According to untargeted metabolomics (UPLC-ESI(-)-QTOF-MS/MS) with the aid of cheminformatics tools (MetFrag (version 2.1), SIRIUS (version 5.8.3), CSI:FingerID (version 4.8), and CANOPUS), the major metabolite was best annotated as “gallic acid”, phenolics (e.g., quinic acid, shikimic acid, and protocatechuic acid), sugar derivatives, and dicarboxylic acids were deduced from this plant species for the first time. The aqueous plant extract efficiently inhibited an influenza A (H1N1) virus infection of MDCK cells with an IC₅₀ of 5.14 µg/mL. Of equal importance, hemolytic activity was absent for this plant extract, signifying its applicability as a safe antiviral agent. Molecular docking suggested that GA interacts with conserved residues (e.g., Arg152 and Asp151) located in the catalytic inner shell of the viral neuraminidase (NA), sharing the same pocket as those of anti-neuraminidase drugs, such as laninamivir and oseltamivir. Additionally, other metabolites were also found to potentially interact with the active site and the hydrophobic 430-cavity of the viral surface protein, suggesting a possibly synergistic effect of various phytochemicals. Therefore, the C. mimosoides aqueous extract may be a good candidate for coping with increasing influenza virus resistance to existing antivirals. Full article