Search Results (487)

Total flavonoids (TF) from Artemisia argyi, a traditional edible-medicinal Asteraceae herb, were extracted via a food-grade ternary deep eutectic solvent (TDES, Glycerol/Levulinic Acid/Xylitol = 1:1:1 molar ratio, 30% w/w water) under ultrasound assistance. A hybrid response surface methodology–genetic algorithm–artificial neural network (RSM-GA-ANN) model optimized parameters to deliver a maximum TF yield of 107.7 mg/g—1.5–1.8-fold higher than conventional hydroalcoholic extraction. Greenness was quantified by AGREEprep (score = 0.70) and MoGAPI (score = 80/100), confirming the method’s sustainability, with TDES retaining >84% extraction efficiency over three reuse cycles. Molecular dynamics simulations revealed TDES forms a more stable hydrogen bond network with plant cell walls (average H-bond lifetime: 101.279 ps vs. 46.698 ps for 50% ethanol), a finding validated by density functional theory calculations showing TDES establishes 7–9 hydrogen bonds with cellobiose (the cellulose repeating unit), far exceeding ethanol’s 1–2 hydrogen bonds. Purified TF exhibited potent radical-scavenging activity (DPPH IC₅₀: 0.176 mg/mL; ABTS IC₅₀: 0.159 mg/mL) and multipotent enzyme inhibition (α-glucosidase IC₅₀: 55.31 μg/mL; acetylcholinesterase IC₅₀: 0.618 mg/mL; pancreatic lipase IC₅₀: 0.125 mg/mL). TF also suppressed HCT116, A549, and HepG2 proliferation (IC₅₀ ≈ 50 μg/mL) and protected HepG2 cells against H₂O₂-induced oxidative damage. As an in silico probe, the predominant quantified flavonoid eupatilin (3.64 mg/g) docked to xanthine oxidase (−7.78 kcal/mol vs. allopurinol −6.86), offering a structural hypothesis for XO interaction without attributing mixture bioactivity to a single compound. This TDES-based platform offers a scalable, green route to valorize A. argyi for functional food and nutraceutical applications. Full article

This study investigated the thyroid effects of azole fungicide mixtures in male rats, addressing the gap in regulatory assessments that typically focus on single chemicals rather than combined exposures. Using a 28-day rat model, binary and ternary mixtures of azole fungicides were tested at high doses, with thyroid hormone levels, liver enzyme activity, and thyroid tissue changes as the key endpoints. The mixtures caused elevated TSH, reduced T4, increased UGT enzyme activity, and thyroid tissue alterations, including follicular cell hypertrophy and hyperplasia. Interestingly, the mechanism observed with single-compound exposures (hepatic metabolism driving secondary TSH elevation) appeared less prominent in the mixture groups. Whether these responses reflect additive, less-than-additive, or more-than-additive interactions could not be determined without formal dose–response modeling. As the tested dose (NOAELx10) is substantially higher than the human realistic exposure levels permitted under the current regulation, direct extrapolation of the present findings to realistic human exposure conditions is limited. However, the current regulatory evaluation with respect to the effect dose was confirmed. While existing approaches appear adequate, a deeper understanding of thyroid-specific endpoints is needed to ensure that mixture risk assessments remain robust and appropriately protective. Full article

SARS-CoV-2 relies on a virus-encoded RNA capping pathway to produce 5′ cap structures that are essential for mRNA stability, efficient translation, and evasion of host innate immune surveillance. Within this pathway, nonstructural protein 14 (nsp14) catalyzes N7 methylation of the guanine cap, a key step that converts the cap core into a functional Cap-0 structure and enables subsequent maturation. Owing to its essential role in viral replication and its high conservation across coronaviruses, nsp14 has emerged as an attractive antiviral target. Recent structural and biochemical studies have elucidated the architecture of the nsp14 N7-methyltransferase domain, revealing an S-adenosyl-L-methionine (SAM)-dependent fold with a defined cofactor-binding site and an adjacent cap-binding pocket that orients the RNA substrate for methyl transfer. These insights have guided the development of diverse inhibitor classes, including SAM-competitive analogs, bisubstrate-like compounds, and non-nucleoside inhibitors identified through screening approaches. While early SAM-like inhibitors demonstrated target tractability, their therapeutic potential has been limited by challenges in selectivity and cellular permeability. More recent inhibitors that target the cap-binding pocket or exploit product-assisted ternary complex mechanisms highlight alternative strategies for achieving improved potency and specificity. Despite these advances, current structural models rely on truncated RNA substrates and isolated protein constructs, which may not fully capture the native catalytic environment. Future efforts to resolve nsp14 within the replication–transcription complex and develop novel inhibition strategies will be critical for advancing mechanistic understanding and antiviral development. Full article

The design of solar cells with a bulk heterojunction is one of the most promising areas in renewable energy sources. Acceptor dopants with suitable physical characteristics are desirable components for ternary organic solar cells with cascade charge transfer. In this Short Note, 2-(4H-indeno[2,1-d][1,2,3]thiadiazol-4-ylidene)-1H-indene-1,3(2H)-dione was prepared by thionation of [1,2′-biindenylidene]-1′,3,3′(2H)-trione with Lawesson’s reagent in refluxing benzene. The structure of newly synthesized compound was strictly confirmed by spectral methods. The obtained optical and electrochemical properties make this compound a promising candidate for use in ternary organic solar cells. Full article

Background/Objectives: Antimicrobial resistance is a critical threat to global public health. Eugenol is a bioactive compound with broad-spectrum antimicrobial activity that has attracted increasing interest as a naturally derived antimicrobial agent with potential complementary applications to conventional antibiotics, but its clinical application is severely limited by its high volatility, low water solubility and thermo-oxidative instability. The main objective of this study was to develop eugenol-loaded microparticles using a ternary biopolymer matrix, to characterise their main physicochemical properties, and to evaluate their in vitro antimicrobial efficacy against clinically relevant bacterial reference strains. Methods: The microparticles were formulated from an emulsion of maltodextrin, gum arabic and soy lecithin, and encapsulated using a spray-drying technique. Product recovery, particle morphology assessed by scanning electron microscopy (SEM), particle size distribution determined by laser diffraction, and encapsulation efficiency quantified by GC-FID were analysed. Subsequently, antimicrobial activity was evaluated by comparing the microparticles with free eugenol using agar well diffusion and broth microdilution assays to determine the minimum inhibitory concentration (MIC) against eight bacterial strains. Results: The spray-drying process achieved a product recovery of 61.88% and an encapsulation efficiency of 52.45%. The resulting microparticles exhibited a smooth, spherical morphology with diameters of less than 20 µm. In microbiological assays, microencapsulation significantly reduced MIC values by 4- to 16-fold compared with free eugenol for susceptible strains. The formulation exhibited potent activity against most of the Gram-positive and Gram-negative pathogens tested, except for Pseudomonas aeruginosa, which remained resistant to both formulations. Conclusions: The encapsulation of eugenol in this optimised biopolymer matrix substantially improved its antimicrobial efficacy against the tested bacterial strains. These findings highlight the potential of spray-dried eugenol microparticles as a promising antimicrobial formulation and provide a basis for their further development for topical applications. Further studies are warranted to evaluate their pharmaceutical performance and antimicrobial mechanisms. Full article

Designing multi-ingredient preservation systems is crucial for reducing the use of synthetic additives while maintaining food safety. This study evaluated the antimicrobial efficacy of ternary mixtures combining two natural antimicrobials (thymol, carvacrol, eugenol, citral, vanillin) and potassium sorbate (PS) against Listeria innocua and Salmonella Typhimurium at pH 4.5 and 5.5. The fractional inhibitory concentration index (FICI) and the total minimum inhibitory concentration (MIC) were determined to identify optimal synergistic combinations. Multivariate analysis, including Principal Component Analysis and Partial Least Squares (PLS) regression with standardized coefficients, was applied to decipher the relative impact and hierarchy of the predictor variables. At pH 4.5, concentrations of PS ≤ 64 ppm combined with any of the natural components resulted in higher synergistic mixtures (low FICI 0.318–0.378) for L. innocua. For Salmonella, only combinations of thymol, carvacrol, eugenol, and PS ≤ 32 ppm obtained the lowest FICI (0.252–0.344) at pH 4.5, while at pH 5.5, 128 ppm PS, thymol, and vanillin were required for a similar FICI (0.363). The PLS models revealed a distinct shift in variable importance between the synergistic index and the MIC. For the FICI model, mixture components exerted the primary influence; potassium sorbate displayed the highest predictive weight (standardized coefficient: +0.8736), followed by eugenol (+0.7757), carvacrol (+0.6206), and citral (+0.5119). This indicates that maximum synergism (lowest FICI) is constrained to lower fractional concentrations of natural compounds, thereby avoiding saturation of the cellular target site. Bacterial species (+0.2418) and pH (+0.3146) contributed less, indicating a homogeneous effect across the tested bacteria. For the total MIC model, potassium sorbate (+0.4701) and vanillin (+0.4492) regulated the antimicrobial quantity requirements. For the strains evaluated, the coefficients of the bacterial type in both models indicate that the ternary mixtures performed similarly. These findings demonstrate that integrating multivariate PLS modeling provides a robust framework for optimizing natural-synthetic antimicrobial blends, significantly reducing dependence on potassium sorbate through tailored synergism. Full article

Spray pyrolysis is a popular method for the low-cost synthesis of oxides and other compounds in thin-film form. Here, we discuss several nuances of using this method for ternary and quaternary compounds. Specifically, we outline how precursor solubility and thermal decomposition, as well as desorption of intermediate species from the sample surface govern the spray pyrolysis growth process. We demonstrate how the stoichiometry transfer from solution to film can be affected in selected test cases. We present real-time optical growth measurements of the behaviour of individual Cu, Cr, Zn, and Sn precursors, as well as post-growth analysis of film composition by X-ray photoelectron spectroscopy for ternary transparent conducting oxides (TCOs; p-type: Cu_xCrO₂, SnTiO_x; and n-type: a-ZnSnO₃). We illustrate how several steps of spray pyrolysis affect the stoichiometry transfer from the solution to the ternary thin film. Using binary Cu₂O as a test case, we also show how the choice of instrument geometry and nozzle type can affect film homogeneity. All materials discussed have been chosen to highlight potential difficulties of the spray pyrolysis process of ternary, quaternary, or even more complex oxides, and the mechanisms should be considered for other materials as well. We therefore also provide an extensive overview of suitable precursor salts with similar expected properties as used in this experimental work to guide future ternary oxide studies. Full article

Commercial aluminum (Al) metals contain unavoidable impurities, such as iron (Fe) and silicon (Si). Due to its low solubility and high chemical affinity to Al, Fe exists in the form of Fe-containing intermetallic compounds (Fe-IMCs), which are crucial in solidification processes, determining the micro-structure and consequently the mechanical performance of the cast parts. Meanwhile, Si, as an impurity or addition, may join the binary Fe-IMCs. Here, we investigate the Si stabilization effects on the frequently observed Al-rich Fe-IMCs in a comprehensive and systematic way using a first-principles density-functional theory (DFT) approach. The study reveals different Si stabilization effects on the cubic α- and hexagonal α’-phase, as well as other binaries: Al₁₂Fe, η-Al₆Fe, τ₄-, β-, and θ-phases. The enhancement of stability for the α-phase is moderate, while it is strong for the α’-phase. For the stability series (from higher to lower) is θ-Al₁₃Fe₄ > η-Al₆Fe > α-Al₄.₇₅Fe in the binary system, while it becomes τ₄-(Al,Si)₅Fe > β-Al₄.₅SiFe > α’-(Al,Si)₄.₁₇₄Fe for the ternary Fe-IMCs. The information obtained here helps understand the formation of Fe-IMCs particles during casting of Al-Si alloys, and the design of novel Al alloys of fine micro-structures and desired mechanical performances of the products from the primary Al and the scraps and wastes. Full article

The development of efficient visible-light-driven semiconductor photocatalysts is essential for scalable and sustainable green hydrogen production. Among ternary metal oxides, MV₂O₆ (M = Zn, Ni, Cu, Mn, Co, etc.) metavanadates have attracted considerable interest because of their narrow band gaps (~1.8–2.5 eV), strong visible-light absorption, and unique edge-sharing VO₆ octahedral framework that promotes charge separation. This review summarizes recent advances in the design, synthesis, and electronic engineering of MV₂O₆-based photocatalysts for solar water splitting. Since direct particulate overall water splitting has only been demonstrated for MnV₂O₆, whereas ZnV₂O₆, NiV₂O₆, and CuV₂O₆ have mainly been investigated as photoelectrodes, both particulate photocatalytic and photoelectrochemical (PEC) systems are critically examined. The review clearly distinguishes these two configurations, highlighting how PEC studies provide valuable insights into charge transport, interfacial processes, and reaction kinetics while recognizing the additional challenges associated with suspension-based photocatalysis. Fundamental crystal structures, electronic band alignments, and charge-transfer characteristics of MV₂O₆ compounds are discussed, followed by recent advances in synthesis strategies, including hydrothermal, sol–gel, and deep eutectic solvent (DES)-assisted methods, together with morphology and defect engineering. Particular attention is given to oxygen-vacancy formation and its influence on visible-light absorption and charge separation. Modification strategies, including elemental doping, cocatalyst loading, and the construction of Z-scheme and step-scheme (S-scheme) heterojunctions, are critically evaluated for improving photocatalytic efficiency. Finally, the review discusses the key challenges that limit practical applications, including unfavorable band-edge positions, rapid carrier recombination, sluggish surface reaction kinetics, photostability, and the need to establish composition–structure–activity relationships. Future perspectives emphasize rational materials design through advanced characterization, theoretical calculations, and scalable synthesis approaches to accelerate the development of efficient MV₂O₆ photocatalysts for solar-driven hydrogen production. Full article

We present a first-principles investigation of the layered ternary manganese tellurides ${\mathrm{MgMnTe}}_2$, ${\mathrm{Mg}}_3{\mathrm{MnTe}}_4$, and ${\mathrm{MgMn}}_3{\mathrm{Te}}_4$ using density functional theory with GGA and meta-GGA functionals. The optimized tetragonal structures (space group No. 115) satisfy the Born elastic stability criteria, with the structural derivatives exhibiting enhanced ductility. Unlike analogous alkali-based half-metals, these systems emerge as ferromagnetic semiconductors featuring substantial energy gaps in both spin channels. The calculated total spin magnetic moments are strict integers ($5 {\mathrm{\mu }}_{\mathrm{B}}$ for ${\mathrm{MgMnTe}}_2$ and ${\mathrm{Mg}}_3{\mathrm{MnTe}}_4$; $15 {\mathrm{\mu }}_{\mathrm{B}}$ for ${\mathrm{MgMn}}_3{\mathrm{Te}}_4$), driven predominantly by localized Mn d-states. Although advanced meta-GGA functionals modulate the magnitude of the predicted band gaps, the overarching electronic topology and magnetic character remain highly consistent. Ultimately, their calculated elastic response and intrinsic ferromagnetic semiconducting behavior identify these phases as candidates for further theoretical and experimental investigation for spintronic applications. Full article

Hydrogen-rich compounds under high pressure are promising for high-temperature superconductivity, but many high-$T_{\mathrm{c}}$ hydrides rely on rare-earth or alkaline-earth elements and remain difficult to tune chemically. Transition-metal hydrides offer an alternative platform because partially filled d states can modify the electronic density of states, metal–hydrogen hybridization, and electron–phonon coupling. Here, ${\mathrm{VH}}_3$ is used as a parent high-pressure transition-metal hydride framework, and Ti substitution is introduced as a chemically compatible way to tune the d-derived states near the Fermi level. Two ternary hydrides, ${\mathrm{Ti}}_3{\mathrm{VH}}_{12}$ and ${\mathrm{TiV}}_3{\mathrm{H}}_{12}$, are therefore constructed from the ${\mathrm{VH}}_3$ lattice and investigated by first-principles calculations at 200 GPa. Both compounds are thermodynamically and dynamically stable under this pressure condition, as indicated by formation energies, the Ti–V–H convex hull, and phonon spectra. Within the same ultrasoft-pseudopotential computational framework, ${\mathrm{Ti}}_3{\mathrm{VH}}_{12}$ and ${\mathrm{TiV}}_3{\mathrm{H}}_{12}$ yield Allen–Dynes $T_{\mathrm{c}}$ values of 42.1 K and 36.8 K, respectively, higher than the corresponding ${\mathrm{VH}}_3$ value. A norm-conserving cross-check for ${\mathrm{VH}}_3$ gives a different absolute value, indicating that the $T_{\mathrm{c}}$ estimates are method-dependent. Electronic structure analysis indicates that Ti incorporation shifts pronounced van Hove singularities close to the Fermi level, enhances the density of states, and changes the Fermi surface topology. These results suggest that Ti–V–H hydrides are a useful model system for examining how transition-metal substitution can couple structural stability with electronic tuning in compressed hydride superconductors. Full article

Rubusoside is the major sweet bioactive compound in Rubus chingii var. suavissimus (S.K.Lee) L.T.Lu, characterized by high sweetness, low caloric value, and favorable safety, with potential applications as a natural sweeteners and in functional foods. However, efficient green extraction technologies and their mechanisms remain insufficiently explored. Here, a microwave-assisted deep eutectic solvent (DES) system was developed for rubusoside recovery. The ternary DES composed of choline chloride, 1,2-propylene glycol, and 1,3-butanediol (1:2:2) showed the best performance and outperformed microwave-assisted water extraction. Response surface methodology identified optimal conditions of 33% moisture content, a liquid–solid ratio of 21 mL/g, 6 min, and 320 W, yielding 7.89 ± 0.25% rubusoside. Fourier-transform infrared spectroscopy, electrostatic potential, atoms-in-molecules theory, and independent gradient modelling based on Hirshfeld partition analyses revealed significant non-covalent interactions between the ternary DES and rubusoside. Scanning electron microscopy showed that DES and microwave treatment synergistically disrupted plant tissues and enhanced mass transfer. LX-28 macroporous resin enabled rubusoside separation, and the recovered DES retained stable performance after five reuse cycles. These results demonstrate a green, efficient, and recyclable strategy driven by cooperative hydrogen bonding and van der Waals interactions between the ternary DES and the rubusoside glycosyl moiety, together with DES–microwave-induced tissue disruption and mass-transfer enhancement. Full article

Phenolic compounds represent a class of highly toxic, bioaccumulative, and persistent pollutants in industrial wastewater. Conventional treatment methods often fail to degrade these recalcitrant pollutants efficiently. Advanced oxidation processes, particularly semiconductor-based heterogeneous photocatalysis utilizing titanium dioxide (TiO₂), have exhibited highly effective strategies for complete pollutant mineralization. Pristine TiO₂ is a widely utilized photocatalyst. However, it is severely constrained by its wide band gap (active only under UV light) and rapid electron–hole recombination rate, restricting its efficiency under visible light for practical applications. Surface modification using iron (Fe) doping and reduced graphene oxide (rGO) coupling with TiO₂ has emerged as a promising strategy to overcome these challenges. Thus, this review evaluates the latest advancements in Fe-TiO₂ and rGO-TiO₂ photocatalysts for phenolic wastewater treatment. The fundamental photocatalytic mechanisms of TiO₂, binary (Fe-TiO₂ and rGO-TiO₂), and ternary (Fe-TiO₂/rGO) composites are examined. Additionally, it evaluates various synthesis techniques, including green synthesis routes, characterization techniques, prospects of Fe and rGO, and real-world application efficacy. Furthermore, a comparative performance matrix evaluates the performance progression from pristine TiO₂ to binary systems, and ultimately to ternary Fe-TiO₂/rGO composites. The ternary configuration exhibits remarkable synergy effects, where iron doping shifts the optical absorption into the visible light spectrum, and rGO acts as an electron sink to suppress recombination. Moreover, the long-term stability and reusability performance, toxicity, commercial capability, and life cycle assessment of the photocatalysts are discussed. Finally, the performance of these composites in real wastewater matrices was examined to determine the gap between laboratory success and industrial viability. Full article

The work presents a thermodynamic analysis of phase equilibria in the subsolidus region of the three-component oxide system CoO–BaO–Fe₂O₃. The relevance of the study is due to the growing interest in ceramic ferrites with specified magnetic and electromagnetic properties, which are used in the creation of functional composite materials. The aim of the work was to establish thermodynamically stable binary and ternary phase combinations in the CoO–BaO–Fe₂O₃ system based on the analysis of solid-phase exchange reactions without taking into account ternary oxide compounds. This analysis represents a simplified thermodynamic model that considers only binary oxide compounds and excludes ternary ferrite phases. Thermodynamic calculations of Gibbs energy changes for model reactions of the type “2 = 2” were performed in the temperature range 1000–1800 K using the temperature dependencies of the enthalpies and entropies of compounds. To resolve contradictions arising from the analysis of the stability of individual conjugates, the method of conjugating exchange reactions with a transition to “3 = 2” type interaction mechanisms was applied. As a result of triangulation, nine thermodynamically stable binary combinations of compounds and ten stable triple phase combinations corresponding to elementary triangles of the subsolidus structure of the system were identified. The predisposition of the CoFe₂O₄–BaFe₁₂O₁₉ compound to destabilization is demonstrated, and its structural and phase stabilization due to the formation of an equilibrium three-phase combination of CoFe₂O₄–CoO–BaFe₁₂O₁₉ is substantiated. A general rule has been formulated for analyzing the thermodynamic stability of phase combinations in exchange reactions of the type “3 = 2”. The results obtained provide a physicochemical basis for predicting the phase composition of ferrite materials and composites in any concentration range of the CoO–BaO–Fe₂O₃ system and can be used in the development of technologies for the reaction synthesis of new ceramic ferrites. Full article

The magnetic properties of Dy₆MnBi₂ and Dy₆FeBi₂ intermetallic compounds have been investigated within the framework of density functional theory. These materials are attracting considerable attention due to their potential in magnetic refrigeration applications, as they exhibit a pronounced magnetocaloric effect. In the present work, we compute the equation of state, electronic density of states, and magnetic moments, and compare the results with available experimental data. The calculated quantities are found to be in good agreement with the experimental findings, thereby supporting once again the reliability of DFT as a theoretical framework for exploring the magnetic behavior of ternary intermetallic compounds. Full article