Search Results (375)

Myalgic encephalomyelitis/chronic fatigue syndrome (ME/CFS) is a debilitating multisystem illness characterised by post-exertional malaise, non-restorative sleep, and cognitive impairment, yet no objective diagnostic biomarkers have been established. Untargeted plasma metabolomics provides a broad view of the biochemical disturbances underlying ME/CFS; however, the high dimensionality of omics datasets and the limited interpretability of conventional classifiers nevertheless hinder translation into clinical practice. This study evaluates three ensemble classifiers—Explainable Boosting Machine (EBM), XGBoost, and LightGBM—for binary ME/CFS classification using plasma metabolomic and lipidomic profiles from 197 participants (106 ME/CFS; 91 healthy controls; 888 features). Feature dimensionality was reduced using a Pareto-Guided Recursive Neural Network (PRNN) pipeline. Model performance was assessed via 50-repeat stratified hold-out validation. EBM achieved the highest accuracy (0.909; 95% CI: 0.868–0.949) and area under the receiver operating characteristic curve (AUC: 0.940; 95% CI: 0.909–0.983), with XGBoost and LightGBM performing comparably. Interpretability analyses revealed that pairwise metabolite interaction terms—particularly proline & indole-3-lactate, tyrosine & N-acetylornithine, and maleic acid & arachidic acid—contributed the greatest discriminative signal. An ablation analysis comparing the full interaction-augmented EBM (AUC = 0.940) with a main-effects-only EBM (AUC = 0.882) confirmed that pairwise metabolite co-variation contributes additional discriminative value beyond individual metabolite levels, implicating amino acid catabolism, tryptophan–kynurenine pathway dysregulation, mitochondrial energy impairment, and lipid remodelling as central pathophysiological features. Global and instance-level explanations jointly demonstrated population-level metabolic signatures alongside individual heterogeneity, highlighting the added clinical value of explainable artificial intelligence (XAI) in metabolomics. These findings support EBM-based metabolomic profiling as an internally validated approach for ME/CFS classification, subject to external validation, calibration assessment, and prospective testing. Full article

Selenium (Se) is an important micronutrient that is required in very small amounts and plays a significant role in enhancing plant growth, stress resistance, and fruit quality. In this study, we investigated the effects of different sodium selenite concentrations (CK, 0 mg/L; Se1, 0.50 mg/L; Se2, 1.00 mg/L, Se3, 2.00; and Se4, 3.00 mg/L) on the growth, nutrient absorption, antioxidant capacity, and leaf metabolome of blueberry (Vaccinium corymbosum L. ‘Brigitta’) in hydroponic culture. Our results showed that moderate Se concentration (1.00 mg/L, Se2) had noticeable enhancements in key traits like taller plants, thicker stems, a greater number of leaves, and stem fresh weight, with increases of 60.23%, 61.90%, 36.05%, and 87.97%, respectively, compared to the CK. In addition, the appropriate application of Se fertilizer (1.0 mg/L, Se2) can enhance the absorption of macronutrients by plants, with the total contents of nitrogen (N), phosphorus (P), and potassium (K) increasing by 48.11%, 15.85%, and 14.25%, respectively, compared to CK. In comparison to CK, the content and accumulation of total Se rose dramatically under the Se4 treatment, showing increases of 2300% and 2514%. The contents of chlorophyll and antioxidant enzyme activities were maximized at Se2, while excessive Se (Se4) led to oxidative damage, as indicated by elevated MDA, H₂O₂, and O₂⁻ levels. Moreover, metabolomic analysis revealed that moderate Se concentration (Se2) significantly altered metabolic pathways related to aminoacyl-tRNA biosynthesis, arachidonic acid metabolism, and ABC transporters, with downregulation of key metabolites in sugar and organic acid metabolism (e.g., α-D-glucose-6-phosphate, L-lactic acid, maleic acid). In contrast, high Se concentration (Se4) disrupted these pathways and promoted volatile compound accumulation. These findings demonstrate that moderate Se application enhances blueberry growth and quality by regulating nutrient uptake, antioxidant defense, and primary metabolism, whereas excessive Se induces metabolic imbalance and oxidative stress. Overall, moderate Se fertilizer (1.00 mg/L) can significantly enhance the growth and quality of blueberries, while excessive selenium may have adverse effects. Full article

This study developed poly(lactic acid) (PLA) biocomposites reinforced with pine wood flour (10, 20, and 30 wt%) to achieve the interphase through chemical modification. Specifically, the wood flour was treated with poly(propylene glycol) toluene 2,4-diisocyanate terminated (PEGTDI), while 1 wt% poly(lactic acid)-g-maleic anhydride (PLA-g-MA) was integrated as a reactive compatibilizer during extrusion and thermocompression. Fourier-transform infrared spectroscopy (FTIR) analysis corroborated the occurrence of urethane formation and ester/anhydride linkages, as substantiated by the presence of characteristic bands indicative of surface carbamation at 1645 and 1726 cm⁻¹. Thermal analysis revealed that both the pine wood flour and coupling agents promoted PLA crystallization; however, thermogravimetric analysis (TGA) indicated a decrease in thermal stability for functionalized composites, suggesting a trade-off between enhanced interfacial interaction and heat resistance. Mechanical testing demonstrated a significant reinforcement effect, with the Young’s modulus increasing by up to 22% in untreated composites. The coupling agents effectively optimized stress transfer at low fiber loadings (10 wt%), while flexural modulus improvements were predominant at higher loadings (20–30 wt%) regardless of treatment. These findings underscore the criticality of surface modification and compatibilizer selection for tailoring the structural and thermo-mechanical properties of PLA-based biocomposites, thereby providing a pathway for optimized performance in structural applications. Full article

Multicomponent reactions with isocyanides (IMCRs) enable the one-step assembly of complex molecules and remain a powerful strategy for accessing bioactive scaffolds. Here, we report the first synthesis of an abietane diterpene isocyanide derived from aminoimide methyl maleopimarate 1, a levopimaric acid-maleic anhydride adduct. This isocyanide was further engaged in Passerini, Ugi, and azido-Ugi reactions to provide a series of α-acyloxy- and α-acylaminocarboxamides, as well as tetrazoles, in high yields under optimized conditions. The structures of all products were confirmed by comprehensive physicochemical analysis. In silico ADME, drug-likeness, target prediction, and toxicity studies (SwissADME, ProTox-III) revealed moderate lipophilicity with favorable membrane permeability and solubility, high gastrointestinal absorption, and selective CYP3A4 inhibition with no significant effects on other CYP450 isoforms. The compounds fulfill major drug-likeness criteria, lacking undesirable reactive fragments, with only acceptable deviations in molecular weight and flexibility typical for MCR-derived products. The modifications broaden the spectrum of predicted biological targets while maintaining low overall toxicity and absence of predicted hepato- or carcinogenicity. These results demonstrate that diterpene isocyanide is a valuable building block for chemical libraries of structurally diverse abietane derivatives with peptide-like termini and highlight its potential as a source of cytotoxic, antiviral, and anti-inflammatory candidates. Full article

Pure LaFeO₃@C and LaCoO₃@C and substituted LaFe_1-xCo_xO₃ and LaCo_1-xFe_xO₃ perovskites (x = 0.10; 0.30) were used as catalysts for the liquid-phase oxidation of furfural at 150 °C and 30 bar of O₂ pressure. The perovskites were characterized by XRD, H₂-TPR, N₂ physisorption, TPR-MeOH, and XPS. The carbon in situ incorporation (@C) increases the surface area, favoring oxygen mobility leading to LaFeO₃@C stabilizing the redox pair Fe³⁺/Fe²⁺. In contrast, no evidence of the formation of a LaCoO₃@C perovskite structure through @C incorporation was observed. The gradual substitution of Fe with Co (10 and 30%) in LaFeO₃@C decreases the crystallinity, redox and basic properties, and surface area. For LaCoO₃@C, after the substitution of Co with 10 and 30% of Fe, only metal (La, Fe, Co) oxides as segregated phases were observed. The highest catalytic activity and selectivity to maleic acid of LaFeO₃@C is attributed to the higher surface area, crystalline structure, and surface-reducible Fe³⁺ species, favoring oxygen mobility and promoting their more oxidizing capacity. The lower catalytic activity of LaCoO₃@C, the Co- and Fe-substituted LaFeO₃@C and LaCoO₃@C catalysts, is attributed to the smaller surface area, and the similar selectivity towards maleic acid, 5-hydroxy-2(5H) and furanone indicates that the active site type is not modified in comparison to LaFeO₃@C. Full article

Maleic anhydride (MAH) grafting is widely employed to compatibilise polylactic acid (PLA) in fibre-reinforced composites; however, the influence of reactant addition sequence during melt processing varies widely across the literature, with no clear consensus on an optimal approach. In this study, the effect of reactant addition sequence on the graft yield of MAH onto PLA was investigated using dicumyl peroxide (DCP) as an initiator. Four loading protocols were examined in which the order of addition of PLA, DCP, and MAH was varied using approaches commonly reported in the literature, while all other processing conditions were held constant. A strong dependence of grafting yield on addition sequence was observed, with values ranging from 0.12% to 0.51%, corresponding to more than a four-fold variation under otherwise identical processing conditions. Simultaneous addition of PLA, DCP, and MAH produced the highest grafting yield, attributed to a more effective utilisation of peroxide-derived radicals. These results demonstrate that the reactant addition sequence is a critical processing variable governing MAH grafting efficiency and that simultaneous addition represents the most effective processing strategy under the conditions examined. Full article

Amorphous mesoporous magnesium carbonate (AMMC) materials were synthesized solvothermally using different magnesium oxide (MgO) precursors. These precursors were synthesized via the sol–gel method that employed various carboxylic acids (oxalic acid, citric acid, and maleic acid) as gelling agents. The specific type of carboxylic acid used was found to modulate the textural properties and CO₂ capture capability of the intermediate MgO, consequently regulating the textural and structural properties of the final AMMC materials. This solvothermal method offers advantages as it avoids the need for additives or harsh conditions. The capacity of AMMC materials to trap water was also evaluated. Full article

To improve the extrusion processing of wood–plastic composites (WPCs), functional additives known as internal lubricants are incorporated into the composite formulations. The lubricants play a crucial role in decreasing the melt viscosity of WPCs, which in turn has a positive impact on energy consumption, productivity, and overall composite performance. This study shows the effect of suberinic acids (SAs), extracted from birch outer bark via alkaline water and water–ethanol hydrolysis at different pH values, on the processing behavior and properties of a recycled polypropylene-based composite filled with pine microfibers. The extracted SAs were characterized by gas chromatography–mass spectrometry, Fourier transform infrared spectroscopy, gel permeation chromatography, thermogravimetric analysis, and differential scanning calorimetry. The conducted analyses revealed notable differences in the chemical composition, molecular weight, and molecular polydispersity of the SAs. Betulin was identified as the dominant component (49–86%). The pine sawdust was treated with 2% NaOH at 90 °C for 90 min prior to composite fabrication. The incorporation of 4.0 wt% SAs into the WPC formulations reduced the extruder rotor’s maximum and minimum torques torque, indicating improved processability of the composite. Mechanical and wetting properties of the WPC samples were evaluated. The samples containing SAs exhibited an increased elongation at break by 37.9–51.6% and bending deformation by 12.8–17.5%, depending on the extraction conditions of SAs, accompanied by a slight reduction in the mechanical properties and slight increase in water sorption compared with the composite filled with the alkaline-treated pine microfibers. The results showed enhanced flexibility and ductility in the SAs-containing WPCs. The presence of a 1.0 wt% maleic anhydride-grafted polypropylene in the samples led to an increase their mechanical properties, along with the reduced water sorption. Full article

Physically triggered drug release is an emerging field focused on developing materials capable of modulating release kinetics in response to external stimuli. In this work, we present a strategy for the fabrication and evaluation of heat-mediated drug release from electrospun fibers composed of a polyacrylonitrile (PAN) and poly (methyl vinyl ether-alt-maleic acid) (PMA-MVE) blend, encapsulating vitamin B₁₂ (B₁₂-NFs) as a model. Following thermal treatments at 90, 120, and 180 °C, results from SEM, TGA, DSC, and FTIR confirmed that increasing the crosslinking temperature promoted the formation of a more hydrophobic matrix (contact angle > 150°), which effectively reduced spontaneous drug leakage. As a proof-of-concept, we evaluated the sensitivity of the elaborated B₁₂ to heating in aqueous media using UV-Vis spectrometry. The results indicate that the release kinetics followed a sigmoidal profile governed by the dissolution Gompertz model. This laboratory-scale evaluation establishes the fundamental mechanisms for magnetically triggered platforms based on polymeric blends, providing a robust framework for the design of remotely activated, non-invasive drug delivery platforms. Full article

Conventional perming relies on oxidative agents that significantly damage hair. The thiol–Michael click perming strategy derived from linear aliphatic diols and diamines has been developed to avoid oxidative damage, but lacks repeatable perming capabilities. In this study, a novel thiol–Michael click perming molecule was proposed for repeatable perming while avoiding oxidative damage. N,N′-bis(maleoyl)-l-cystine (MA2-CySS) was synthesized and characterized through Raman spectroscopy and ¹H NMR with MTT assay demonstrated no cytotoxicity up to 1000 μg/mL. Click reactivity analysis revealed that the reaction reached a plateau after 30 min, with alkaline pH and elevated temperatures significantly enhancing reactivity. MA2-CySS perming achieved efficiency comparable to oxidative perming, exceeding 1300% across three perming cycles. MA2-CySS perming significantly reduced both color change and cuticle damage, as demonstrated by color difference measurements and SEM, while maintaining superior mechanical properties as revealed by tensile property tests. Raman spectroscopy demonstrated that MA2-CySS perming better preserves hair keratin’s secondary structure, maintaining superior α-helix content at 27.50% versus 24.35%, exhibiting higher disulfide bond retention at 85% versus 72%, and showing gauche–gauche–gauche to trans–gauche–trans conformational conversion at 9% versus 6%. This study demonstrates that repeatable perming via thiol–Michael click reaction represents a significant advancement in perming methodology. Full article

This study investigates the selective dissolution of manganese from a manganiferous iron ore using nitric acid (HNO₃) in the presence of various organic reductants. A series of leaching experiments was performed to evaluate the effects of temperature, reductant type, and leaching time on Mn recovery, with particular emphasis on biomass (horse dung) and tartaric acid as novel reducing agents. The dissolution behaviour of Fe, Mn, Mg, Ca, and Al was systematically examined, revealing that Mn extraction was strongly enhanced in the presence of reductants, while Fe dissolution remained below 10% under all conditions. The maximum Mn dissolution exceeded 90% at 90 °C using biomass and reached nearly 85%–90% with tartaric acid at elevated temperatures. Kinetic studies were conducted by applying reaction order models and the shrinking core model. The results indicated that Mn dissolution in HNO₃ medium is predominantly controlled by surface chemical reaction, with Arrhenius analysis yielding activation energies of 27.74 kJ/mol for biomass and 21.26 kJ/mol for tartaric acid. These relatively low values confirm the efficiency of organic reductants in facilitating Mn reduction and dissolution. To sum up, comparison of reductant efficiency revealed that, at the lowest concentrations, the dissolution of Mn followed the sequence glucose > sucrose > oxalic acid > tartaric acid > maleic acid > biomass > citric acid > acetic acid. At the highest concentrations, the trend shifted, with citric acid emerging as the most effective, followed by tartaric acid > oxalic acid > glucose > sucrose > maleic acid > biomass > acetic acid. Full article

This study presents a novel approach for synthesizing porous silica materials using various biomass-derived carboxylic acids as non-surfactant, eco-friendly porogens. Different carboxylic acids were selected, and their influence on the properties of the final materials was systematically investigated. The silica synthesis was performed using only the intrinsic acidity of carboxylic acids without pre-hydrolysis of the silica precursor - tetraethyl orthosilicate (TEOS). Citric and tartaric acids had a favorable effect on the formation of mesoporous silica, whereas the oxalic, ascorbic, maleic, and mandelic acids led to the formation of microporous silica. The optimal synthesis compositions and parameters were thoroughly investigated. A mesoporous silica with a uniform pore size was prepared using tartaric acid, and the pore size was controlled by the drying temperature. Template removal via water extraction yielded silica materials with superior textural properties compared to conventional high-temperature calcination, while allowing the recovery and reuse of organic acids. Our results confirm that using carboxylic acids can be efficiently and economically applied for the controlled synthesis of mesoporous silica suitable for different applications, such as adsorption, drug delivery, and catalysis. Full article

Ceftobiprole is a novel and promising antibiotic; however, the direct pharmacological use of its native form is limited by its low water solubility. The first part of this study provides a deeper insight into the physicochemical properties of this drug. One- and two-dimensional nuclear magnetic resonance (NMR) spectra in D₂O were recorded, and a complete assignment of ¹H and ¹³C signals was achieved with the support of quantum mechanical calculations. The combined results from capillary electrophoresis and NMR confirmed the cationic nature of ceftobiprole at pH values well below 3 and the protonation of the secondary amino group, thus supporting the theoretically predicted dominant protonation states. Molecular dynamics simulations revealed that zwitterionic ceftobiprole molecules associate through hydrogen bonding, whereas in the cationic form, the attractive forces involve weaker π-π and stacking interactions. The use of ceftobiprole in its native form in pharmaceutical formulations was made possible through the development of a novel freeze-dried cyclodextrin-based delivery system. Consequently, the second part of this article focuses on evaluating the biological properties of this system (ceftobiprole/maleic acid/sulfobutylether-β-cyclodextrin in a molar ratio of 1:25:4), including its antibacterial activity against the most common pneumonia-causing pathogens and its cytotoxicity towards normal and cancer cells. Full article

The design of sustainable polymer systems with tunable properties is essential for next-generation functional materials. This study examines the influence of a phenol-free modified rosin resin (Unik Print™ 3340, UP)—a maleic anhydride- and fumaric acid-modified gum rosin—on the structural, thermal, rheological, and mechanical behavior of four poly(lactic acid) (PLA) grades with different molecular weights and crystallinity. Blends containing 3 phr of UP were prepared by melt compounding. Thermogravimetric analysis showed that the incorporation of UP did not alter the thermal degradation of PLA, confirming stability retention. In contrast, differential scanning calorimetry revealed that UP affected thermal transitions, suppressing crystallization and melting in amorphous PLA grades and shifting the crystallization temperature to lower values in semi-crystalline grades. The degree of crystallinity decreased for low-molecular-weight semi-crystalline PLA but slightly increased in higher-molecular-weight samples. Mechanical tests indicated that UP acted as a physical modifier, increasing toughness by over 25% for all PLA grades and up to 60% in the amorphous, low-molecular-weight grade. Rheological measurements revealed moderate viscosity variations, while FESEM analysis confirmed microstructural features consistent with improved ductility. Overall, UP resin enables fine tuning of the structure–property relationships of PLA without compromising stability, offering a sustainable route for developing bio-based polymer systems with enhanced mechanical performance and potential use in future biomimetic material designs. Full article

Incorporating cyclodextrins (CDs) into ionically crosslinked polysaccharide matrices offers a promising strategy for developing well-defined, safe-by-design and biocompatible carrier systems with tunable rheological properties. In this study, β-cyclodextrin (β-CD) was functionalized with citric acid (CDC) and maleic anhydride (CDM) using solvent-free synthesis to improve compatibility with alginate hydrogels. The modified CDs were characterized by FTIR, ¹H NMR, DLS, zeta potential, and MS, confirming successful esterification (4.0 and 3.4 –OH substitution for CDC and CDM, respectively) and stable aqueous dispersion. Rheological measurements showed that native CD accelerated gelation (within approximately 30 s), while CDC and CDM delayed crosslinking (by 2 to 13 min) and reduced gel strength, narrowing the linear viscoelastic range to 0.015–0.089% strain due to competition between polycarboxylated CDs and alginate chains for Ca²⁺ ions. Vibrational prilling produced alginate microbeads with diameters of 800–1000 µm and a simultaneous increase in size and CD concentration. Hydrogels demonstrated high CD retention (>80% after 28 h) and slightly greater release of CDC and CDM than native CD. Overall, solvent-free modification of CDs with citric and maleic acids provides a sustainable approach to tailoring the gelation kinetics, viscoelasticity, and release behavior of alginate-based hydrogels, offering a versatile, food- and health-compliant platform for controlled delivery of bioactive compounds. Full article