Search Results (78)

Organic acidurias, a subgroup of inborn errors of metabolism (IEMs), are characterized by the accumulation of non-amine-containing, low-molecular-weight organic acids (OAs) in urine and/or plasma due to defects in specific metabolic pathways. Early diagnosis can be critical to enable timely intervention to prevent irreversible neurological injury or death. Therefore, urine organic acid (UOA) testing plays an indispensable role in the differential diagnosis of symptomatic individuals and the follow-up of abnormal newborn screen results. Historically, gas chromatography-mass spectrometry (GC-MS) has been the gold standard method, with well-established protocols for sample preparation and result interpretation. Recent advances in liquid chromatography-mass spectrometry (LC-MS), including both triple quadrupole and high-resolution Quadrupole Time-of-Flight (QTOF) platforms, have enabled UOA analysis with simplified workflows and improved coverage to diagnose a broader array of IEMs. This review summarizes the evolution of UOA testing from manual colorimetric assays to mass spectrometry-based platforms, highlights the analytical and interpretative considerations of GC-MS, and explores emerging LC-MS technologies and bioinformatics tools that offer enhanced diagnostic capabilities and efficiency for the future of IEM testing. Full article

Volatile compounds greatly affect tomato aroma, but systematic analysis of volatiles in tomatoes is limited by detection techniques. Here, HS-SPME Arrow-GC × GC-Q/TOFMS was employed to analyze tomato flavor profiles across different cultivation times. To investigate the effects of light and temperature on aroma profiles, three tomato samples across different cultivation periods, including S1 (harvested on May 30th, with lowest temperature and light conditions), S2 (harvested on August 10th, with the highest temperature and light), and S3 (harvested on June 27th, with moderate temperature and light), were analyzed. Overall, 227 volatiles were identified, belonging to 9 aroma categories. Hexanal, (E)-2-hexenal, nonanal, (E)-2-Octenal, trans-geranylacetone, 6-methyl-5-hepten-2-one, 3,4-Octadiene, 7-methyl-, and citral were found to be the key volatiles contributing most significantly to differentiating the samples across cultivation periods, imparting grassy and floral–fruity notes, respectively. The S1 tomatoes had a distinct grassy aroma, whereas the S3 tomatoes had a floral/fruity fragrance. Most differential metabolites were correlated with fatty acid, amino acid, and isoprenoid pathways. S1 tomatoes were characterized by fatty aldehydes (mainly C6/C9), and S2 tomatoes contained high concentrations of fatty alcohols. S3 tomatoes were positively correlated with isoprenoid-derived volatiles. These variations might be caused by the fluctuations in daily temperature and light intensity. This work establishes a foundational reference for assessing environmental effects on tomato flavor profiles. Full article

Babesia divergens is a tick-borne apicomplexan parasite that causes human babesiosis, a malaria-like disease. B. divergens metabolism remains poorly characterized. Here, we employed a multiplatform mass spectrometry-based metabolomics approach (using CE-TOF/MS, GC-QTOF/MS, LC-QTOF/MS, and LC-QqQ/MS) to profile intra- and extracellular metabolic changes in B. divergens-infected and uninfected red blood cells (RBCs) and their supernatants. Our results indicate alterations in the metabolome caused by B. divergens infection and proliferation within RBCs. These findings are consistent with the major metabolic dependencies of B. divergens, including extracellular glucose, glutamine, and arginine, accompanied by the accumulation of glycolytic and TCA cycle intermediates. We identified altered nucleotide metabolism, pentose phosphate pathway activity, and redox imbalance. Depletion of lysoglycerophospholipids, glucose, arginine, and glutamine, and accumulation of free heme and sphingolipids suggested pathogenic effects. Growth experiments indicate that glucose and glutamine, but not hypoxanthine, are required for parasite growth. We additionally discovered a phosphorylated HEPES derivative (PEPES) produced upon B. divergens infection of RBCs in vitro. Collectively, these findings and their global interpretation provide insights into B. divergens metabolism and metabolic dependencies and host–parasite metabolic interactions and outline potential directions for future studies on human babesiosis diagnosis, prognosis assessment, and treatment. Full article

Inonotus obliquus, a medicinal mushroom valued for its bioactive compounds, has not been previously characterized from Romanian sources. This study presents the first comprehensive chemical and biological screening of I. obliquus, introducing novel polymer-based encapsulation systems to enhance the stability and bioavailability of its bioactive constituents. Two distinct delivery systems were designed to enhance the functionality of I. obliquus extracts: (i) microencapsulation in maltodextrin (MIO) and (ii) a sequential approach involving preparation of silver nanoparticle-loaded I. obliquus (IO–AgNPs), followed by microencapsulation to yield the hybrid MIO–AgNP system. Comprehensive metabolite profiling using GC–MS and ESI–QTOF–MS revealed 142 bioactive constituents, including terpenoids, flavonoids, phenolic acids, amino acids, coumarins, styrylpyrones, fatty acids, and phytosterols. Structural integrity and successful encapsulation were confirmed by XRD, FTIR, and SEM analyses. Both IO–AgNPs and MIO–AgNPs demonstrated potent antioxidant activity, significant acetylcholinesterase inhibition, and robust antimicrobial effects against Staphylococcus aureus, Bacillus cereus, Pseudomonas aeruginosa, and Escherichia coli. Cytotoxicity assays revealed pronounced activity against MCF-7, HCT116, and HeLa cell lines, with MIO–AgNPs exhibiting superior efficacy. The synergistic integration of maltodextrin and AgNPs enhanced compound stability and bioactivity. As the first report on Romanian I. obliquus, this study highlights its therapeutic potential and establishes polymer-based nanoencapsulation as an effective strategy for optimizing its applications in combating microbial resistance and cancer. Full article

Background: Cardiovascular diseases, particularly hypertension, and gastrointestinal disorders represent major public health concerns in Mexico. Although a range of pharmacological treatments exists, their use is associated with adverse effects, highlighting the need for safer therapeutic alternatives. Species of the Ipomoea genus are widely employed in Mexican traditional medicine (MTM) for their purgative, anti-inflammatory, analgesic, and sedative properties. Particularly, Ipomoea purpurea is traditionally used as a diuretic and purgative; its leaves and stems are applied topically for their anti-inflammatory and soothing effects. This study aimed to determine their phytochemical composition and to evaluate the associated vasodilatory activity, modulatory effects on intestinal smooth-muscle motility, and toxicological effects of the methanolic (ME-Ip) and dichloromethane (DE-Ip) extracts obtained from the aerial parts of I. purpurea. Methods: The phytochemical composition of the ME-Ip and DE-Ip extracts of I. purpurea was assessed using UPLC-QTOF-MS and GC-MS, respectively. For both extracts, the vasodilatory activity and effects on intestinal smooth muscle were investigated using ex vivo models incorporating isolated rat aorta and ileum, respectively, whereas acute toxicity was evaluated in vivo. Results: Phytochemical analysis revealed, for the first time, the presence of two glycosylated flavonoids within the Ipomoea genus; likewise, constituents with potential anti-inflammatory activity were detected. The identified compounds in I. purpurea extracts may contribute to the vasodilatory, biphasic, and purgative effects observed in this species. The EC₅₀ values for the vasodilatory effects of the methanolic (ME-Ip) and dichloromethane (DE-Ip) extracts were 0.80 and 0.72 mg/mL, respectively. In the initial phase of the experiments on isolated ileal tissues, both extracts induced a spasmodic (contractile) effect on basal motility, with ME-Ip exhibiting higher potency (EC₅₀ = 27.11 μg/mL) compared to DE-Ip (EC₅₀ = 1765 μg/mL). In contrast, during the final phase of the experiments, both extracts demonstrated a spasmolytic effect, with EC₅₀ values of 0.43 mg/mL for ME-Ip and 0.34 mg/mL for DE-Ip. In addition, both extracts exhibited low levels of acute toxicity. Conclusions: The phytochemical profile and the vasodilatory and biphasic effects of the I. purpurea extracts explain, in part, the use of I. purpurea in MTM. The absence of acute toxic effects constitutes a preliminary step in the toxicological safety assessment of I. purpurea extracts and demonstrates their potential for the development of phytopharmaceutic agents as adjuvants for the treatment of cardiovascular and gastrointestinal disorders. Full article

Breast cancer (BC) is a neoplasm characterized by high heterogeneity and is influenced by intrinsic molecular subtypes and clinical stage, aspects that remain underexplored in the Colombian population. This study aimed to characterize metabolic alterations associated with subtypes and disease progression in a group of newly diagnosed, treatment-naive Colombian women using an untargeted metabolomics approach. To improve metabolite coverage, samples were analyzed using LC-QTOF-MS and GC-QTOF-MS, along with amino acid profiling. The Luminal B subtype exhibited elevated levels of long-chain acylcarnitines and higher free fatty acid concentrations than the other subtypes. It also presented elevated levels of carbohydrates and essential glycolytic intermediates, suggesting that this subtype may adopt a hybrid metabolic phenotype characterized by increased glycolytic flux as well as enhanced fatty acid catabolism. Tumor, Node, and Metastasis (TNM) staging analysis revealed progressive metabolic reprogramming of BC. In advanced stages, a sustained increase in phosphatidylcholines and a decrease in lysophosphatidylcholines were observed, reflecting lipid alterations associated with key roles in tumor progression. In early stages (I-II), plasma metabolites with high discriminatory power were identified, such as glutamic acid, ribose, and glycerol, which are associated with dysfunctions in energy and carbohydrate metabolism. These results highlight metabolomics as a promising tool for the early diagnosis, clinical follow-up, and molecular characterization of BC. Full article

This review highlights the critical role of chemotaxonomy in the identification, authentication, and discovery of bioactive compounds in medicinal plants. By analyzing secondary metabolites using techniques like UV spectroscopy, FTIR, HPLC, GC-MS, NMR, LC-MS-Qtof, and MALDI-TOF MS, chemotaxonomy ensures accurate plant identification, supporting the safe and effective use of plants in herbal medicine. Key secondary metabolites used in chemotaxonomic identification include alkaloids, flavonoids, terpenoids, phenolics, tannins, and plant peptides. Chemotaxonomy also facilitates the discovery of novel compounds with therapeutic potential, contributing to drug development. The integration of chemotaxonomy with genomics and proteomics allows a deeper understanding of plant biosynthesis and the mechanisms behind bioactive compound production. However, challenges due to variability in metabolite profiles and the lack of standardized methods remain, and future research should focus on developing global databases, improving standardization, and incorporating artificial intelligence and machine learning to enhance plant identification and bioactive compound discovery. The integration of chemotaxonomy with personalized medicine offers the potential to tailor plant-based therapies to individual genetic profiles, advancing targeted treatments. This review underscores chemotaxonomy’s importance in bridging traditional knowledge and modern science, offering sustainable solutions for medicinal plant use and drug development. Full article

Most studies on the Arthrosphaera genus, or giant pill millipedes, focus on its taxonomy, distribution, and ecology. Therefore, this investigation aimed to explore the chemical composition and bioactive properties of the hemolymph of the giant pill millipede Arthrosphaera lutescens (Butler, 1872). Chemical characterization of hemolymph was performed using gas chromatography–mass spectrometry (GC-MS) and liquid chromatography–quadrupole time-of-flight mass spectrometry (LC-MS Q-TOF), revealing a complex array of over 200 compounds. The bioactive properties of hemolymph were determined by using radical scavenging capacity (DPPH assay); antibacterial activity against human pathogens like Escherichia coli (Migula, 1895) Castellani and Chalmers 1919, Klebsiella pneumonia (Schroeter, 1886) Trevisan 1887, and Staphylococcus aureus (Rosenbach, 1884); and cytotoxicity against Dalton’s lymphoma ascites (DLA) cells using the trypan blue assay. The hemolymph showed radical scavenging properties and antibacterial and cytotoxic activity. Among the identified metabolites, 1,2-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine (DMBP) emerged as a promising candidate due to its high abundance and bioactivity profile, showcasing therapeutic potential against both lymphoma and S. aureus in further docking studies. Computational analysis identified key T-cell lymphoma targets, with molecular docking suggesting DMBP’s anticancer properties through interactions with proteins like AKT1 and mTOR. Additionally, docking revealed DMBP’s antibacterial effects via interactions with proteins such as Sortase-A and DNA gyrase. This research underscores the potential pharmaceutical applications of metabolites from giant pill millipedes. Full article

Background/Objectives: Zingiber officinale Roscoe (Zingiberaceae) is widely recognized for its diverse biological activities; however, the stability and bioavailability of its bioactive compounds remain significant challenges. This study aimed to investigate an innovative approach to enhance the stability and efficacy of Z. officinale phytoconstituents through advanced encapsulation techniques. Methods: Two novel carrier systems were developed: (i) direct micro-spray encapsulation of Z. officinale in maltodextrin (MZO) and (ii) a two-step process involving the creation of a kaolinite-based phytocarrier system (ZO–kaolinite), followed by micro-spray encapsulation in maltodextrin to form the MZO–kaolinite system. Results: Comprehensive chemical profiling using GC–MS and ESI–QTOF–MS identified 105 phytochemicals, including terpenoids, gingerols, shogaols, flavonoids, and phenolic acids. Morphostructural analyses (XRD, FTIR, Raman, SEM) confirmed the successful development of the newly engineered kaolinite carrier systems (ZO–kaolinite and MZO–kaolinite systems). Both the ZO–kaolinite and MZO–kaolinite systems exhibited superior antioxidant activity, potent antimicrobial efficacy against major bacterial pathogens (Staphylococcus aureus, Enterococcus faecalis, Bacillus cereus, Klebsiella pneumoniae, Pseudomonas aeruginosa, Escherichia coli), and enhanced cytotoxicity against MCF-7, HCT-116, and HeLa cancer cell lines. Conclusions: This study underscores the synergistic action of kaolinite and maltodextrin in developing multifunctional therapeutic systems, emphasizing the importance of phytoconstituent stabilization and nanotechnology in addressing antimicrobial resistance and advancing innovative medical applications. Full article

Cannabis sativa L. has been traditionally used for its therapeutic properties, particularly in treating various skin conditions. This study explores the in vitro anti-aging potential of five distinct parts of C. sativa L. (inflorescence, seed, leaf, stem, and root) by analyzing their bioactive compounds and biological activities. Ultrasound-assisted extraction was employed using ethyl acetate as an extracting solvent, followed by chemical characterization via gas chromatography-mass spectrometry (GC-MS/MS) and liquid chromatography quadrupole time-of-flight mass spectrometry (LC-QTOF-MS/MS) analyses. The biological assessment included antioxidant, anti-inflammatory, anti-tyrosinase activities, and cytotoxicity evaluations. The inflorescence extract demonstrated the antioxidant activity, with a half-maximal inhibitory concentration (IC₅₀) value of 3,849.01 ± 5.25 µg/mL against DPPH radicals and 31.19 ± 0.96% inhibition of NO radicals at 1.25 mg/mL. Notably, the stem extract exhibited the highest anti-tyrosinase activity, with an IC₅₀ value of 0.01 ± 0.00 mg/mL, and significantly inhibited 5-lipoxygenase (5-LOX) activity with an IC₅₀ value of <0.024 µg/mL. All extracts showed no cytotoxicity on HaCaT cells at a concentration of 10 µg/mL, indicating their potential safety for dermatological applications. The stem extract was abundant in phytosterols, triterpenoids, diterpenoids, unsaturated fatty acids, and phenolic compounds, which likely contribute to its anti-inflammatory and anti-tyrosinase effects. These findings suggest that the stem, traditionally considered as waste, could be a valuable raw material for developing dermatological treatments with strong anti-inflammatory and skin-brightening effects. Full article

Rheumatoid arthritis (RA) and systemic lupus erythematosus (SLE) are autoimmune diseases associated with chronic inflammation and cardiovascular risk. This study aimed to identify metabolic alterations in Colombian women with RA and SLE to discover potential biomarkers. Plasma samples were analyzed using LC-QTOF-MS and GC-QTOF-MS. Correlation network analysis assessed relationships between metabolites, cytokines, and HDL levels. A generalized linear model (GLM) combined metabolite scores, and ROC analysis evaluated their predictive performance. Significant metabolic changes were observed, including decreased phospholipids and sphingolipids, and increased glycerolipids in RA and SLE compared to healthy controls. The metabolite–cytokine network revealed correlations between FA 18:0 and DG 37:7 with cytokines, linking lipid metabolism to inflammation. PS O-40:3 and FA 18:0 in RA and PC O-28:0 and DG 37:7 in SLE distinguished patients from healthy controls. The combination of PS O-40:3 and FA 18:0 in RA (AUC = 0.997) and PC O-28:0 and DG 37:7 in SLE (AUC = 0.949) demonstrated high predictive performance. PE O-42:5 was positively correlated with HDL, suggesting a potential protective role against cardiovascular disease. These findings highlight lipid metabolism’s role in RA and SLE and support specific metabolites as biomarkers for disease differentiation, inflammation, and cardiovascular risk. These insights could lead to improved diagnostics and targeted treatments for these autoimmune diseases. Full article

This study investigates the chemical profiling of Croatian whisky using advanced analytical techniques: Solid-phase microextraction followed by gas chromatography coupled to mass spectrometry (SPME-GC-MS) and ultra-high-performance liquid chromatography quadrupole time-of-flight (UHPLC-QTOF). To our knowledge, there are no studies on profiling Croatian whiskies to date. Therefore, the primary objective is to identify and quantify the volatile and non-volatile compounds contributing to the flavor and aroma profile of Croatian whisky. The methods applied included sample preparation, extraction, and subsequent analysis using these advanced analytical techniques. The results revealed a diverse range of compounds, including esters, alcohols, phenols, and acids, which are integral to the whisky’s sensory characteristics. Furthermore, key volatile and non-volatile compounds were identified in Croatian whiskies, revealing a complex aromatic profile influenced by compounds like D-limonene, linalool, and β-damascenone, which contribute citrus, floral, and fruity notes. The findings also highlighted compounds associated with aging, such as esculetin and ellagic acid, which enhance flavor complexity and emphasized the role of maturation, grain type, and production methods in shaping the unique sensory characteristics of Croatian whiskies. This study concludes that SPME-GC-MS and UHPLC-QTOF are effective tools for the detailed chemical profiling of whisky, providing valuable insights for quality control and product differentiation in the whisky industry. Full article

Annatto (Bixa orellana L.) is cultivated primarily for the extraction of bixin, a natural dye with substantial industrial importance, resulting in the generation of large quantities of residues that remain underutilized. This study provides the first in-depth characterization of annatto byproducts derived through molecular distillation, highlighting their untapped potential for sustainable innovation. Employing state-of-the-art techniques—HS-SPME-GC-MS for volatile compounds and UPLC-MS/QTOF for non-volatile ones—the research identified a remarkable array of bioactive constituents. Over thirty pharmacologically significant compounds were unveiled, many appearing for the first time in annatto byproducts. Notable discoveries include diterpenoid alcohols, oleamide, δ-tocotrienol, n-alkanes, fatty acid methyl esters, and springene among the volatiles. Among the non-volatiles, groundbreaking identifications such as dihydroactinidiolide, dihydrochalcone, 3-phenyl propiofenone, novel tetracosan amides, halisphingosine A, kauranetriols, and phytoene derivatives redefine the chemical profile of this residue. Further amplifying the value of these findings, the study successfully transformed these byproducts into innovative antioxidant packaging materials, demonstrating their high potential for food preservation and sustainable applications. The packaging films, developed from samples devoid of vegetable oil, exhibited robust antioxidant properties, offering a compelling solution to extend shelf life and reduce spoilage. This work underscores the importance of revalorizing agricultural residues like annatto byproducts, turning waste into high-value resources that align with the principles of the circular economy. Full article

In Romanian ethnopharmacology, Eupatorium cannabinum species is known for its remarkable biological activity. We present an advanced approach to encapsulation using maltodextrin matrices to enhance the stability and efficacy of phytoconstituents and nanoparticles. Two distinct carrier systems were developed: (i) a direct micro-spray encapsulation of E. cannabinum in maltodextrin to produce a maltodextrin-encapsulated carrier (MEC), and (ii) a two-step process involving the preparation of a new phytocarrier system based on gold nanoparticles (EC-AuNPs), followed by micro-spray encapsulation in maltodextrin to create the maltodextrin-encapsulated AuNPs system (MEC-AuNPs system). Comprehensive chemical profiling using GC–MS and ESI–QTOF–MS revealed 80 bioactive molecules, including terpenoids, alkaloids, flavonoids, and phytoecdysteroids. Morpho-structural (XRD, FTIR, Raman spectroscopy, SEM) and thermal analyses confirmed the successful integration of NPs within the matrices. EC-AuNPs and MEC-AuNPs exhibited superior antioxidant activity, significant antimicrobial efficacy against major bacterial pathogens (S. aureus, B. subtilis, B. cereus, P. aeruginosa, S. typhi, and E. coli), and enhanced cytotoxicity against MCF-7 and HT-29 cancer cell lines. This study highlights the potential of combining E. cannabinum with AuNPs and maltodextrin encapsulation to develop multifunctional therapeutic systems. The findings underscore the importance of phytoconstituent stabilization and nanotechnology in addressing global antimicrobial resistance and advancing innovative medical applications. Full article

In recent years, some new “Qi-Nan” clones of Aquilaria sinensis with the characteristics of easy induction and high-quality agarwood have been obtained, through the cultivation and propagation of grafted seedlings. These clones are used for the intensive production of high-quality agarwood. The speed of resin formation and yield are crucial for the development of the agarwood industry. The differences in yield and chemical composition among different Qi-Nan clones and induction times are worth investigating. While the chemical composition differences between Qi-Nan and ordinary A. sinensis have been extensively studied, the effects of induction time coupled with different Qi-Nan clones on the chemical composition of Qi-Nan agarwood remain insufficiently explored. This study compared the changes in the chemical composition of four “Qi-Nan” clones of A. sinensis after 6, 12, and 24 months of induction through GC-QTOF-MS, the chemical composition and structure types of the four “Qi-Nan” clones were mainly 2-(2-phenylethyl)chromone derivatives (PECs) and Sesquiterpenoids (SESs), with the prolongation of induction time, the content of SESs increased, while the content of PECs decreased. Both the differences among clones and the induction time of “Qi-Nan” agarwood influence its chemical composition, which in turn affects the quality of the agarwood. Among these factors, induction time has a greater impact on the production of PECs in agarwood. The prolongation of induction significantly enhanced the yield of “Qi-Nan” agarwood and exhibited an inducing effect on the production of 2-(2-phenylethyl) chromone and 2-(2-4 phenylethyl)chromone. Compared with the agarwood obtained after 6 and 12 months of induction, the agarwood of “Qi-Nan” after 24 months of induction exhibited superior quality. The induction time for high-quality agarwood from the XGY clone was shorter (12 months) compared to the RH, YYZ, and AS clones (24 months). The study underscores that optimizing induction time and selecting suitable “Qi-Nan” clones can significantly enhance agarwood yield, quality, and production efficiency. Full article