Search Results (1,015)

Tocopherols, major lipid-soluble components of vitamin E, are essential natural products with significant nutritional and pharmacological value. Their structural diversity and uneven distribution across vegetable oils require accurate analytical strategies for compositional profiling, quality control, and authenticity verification, amid concerns over food fraud and regulatory demands. Analytical challenges, such as matrix effects in complex oils and the cost trade-offs of green extraction methods, complicate these processes. This review examines recent advances in tocopherol analysis, focusing on extraction and detection techniques. Green methods like supercritical fluid extraction and deep eutectic solvents offer selectivity and sustainability, though they are costlier than traditional approaches. On the analytical side, hyphenated techniques such as supercritical fluid chromatography-mass spectrometry (SFC-MS) achieve detection limits as low as 0.05 ng/mL, improving sensitivity in complex matrices. Liquid chromatography-tandem mass spectrometry (LC-MS/MS) provides robust analysis, while spectroscopic and electrochemical sensors offer rapid, cost-effective alternatives for high-throughput screening. The integration of chemometric tools and miniaturized systems supports scalable workflows. Looking ahead, the incorporation of Artificial Intelligence (AI) in oil authentication has the potential to enhance the accuracy and efficiency of future analyses. These innovations could improve our understanding of tocopherol compositions in vegetable oils, supporting more reliable assessments of nutritional value and product authenticity. Full article

Grain boundaries are among the most influential structural features that control the charge transport in polycrystalline organic semiconductors. Acting as both charge trapping sites and electrostatic barriers, they disrupt molecular packing and introduce energetic disorder, thereby limiting carrier mobility, increasing threshold voltage, and degrading the stability of organic thin-film transistors (OTFTs). This review presents a detailed discussion of grain boundary formation, their impact on charge transport, and experimental strategies for engineering their structure and distribution across several high-mobility small-molecule semiconductors, including pentacene, TIPS pentacene, diF-TES-ADT, and rubrene. We explore grain boundary engineering approaches through solvent design, polymer additives, and external alignment methods that modulate crystallization dynamics and domain morphology. Then various case studies are discussed to demonstrate that optimized processing can yield larger, well-aligned grains with reduced boundary effects, leading to great mobility enhancements and improved device stability. By offering insights from structural characterization, device physics, and materials processing, this review outlines key directions for grain boundary control, which is essential for advancing the performance and stability of organic electronic devices. Full article

Background/Objectives: Oncogenic KRAS drives ~30% of solid tumours, yet the only approved G12C-specific drugs benefit ≈ 13% of KRAS-mutant patients, leaving a major clinical gap. We sought mutation-agnostic natural ligands from Ziziphus lotus, whose stereochemically rich phenolics may overcome this limitation by occupying the SI/II (Switch I/Switch II) groove and locking KRAS in its inactive state. Methods: Phytochemical mining yielded five recurrent phenolics, such as (+)-catechin, hyperin, astragalin, eriodictyol, and the prenylated benzoate amorfrutin A, benchmarked against the covalent inhibitor sotorasib. An in silico cascade combined SI/II docking, multi-parameter ADME/T (Absorption, Distribution, Metabolism, Excretion, and Toxicity) filtering, and 100 ns explicit solvent molecular dynamics simulations. Pharmacokinetic modelling predicted oral absorption, Lipinski compliance, mutagenicity, and acute-toxicity class. Results: Hyperin and astragalin showed the strongest non-covalent affinities (−8.6 kcal mol⁻¹) by forging quadridentate hydrogen-bond networks that bridge the P-loop (Asp30/Glu31) to the α3-loop cleft (Asp119/Ala146). Catechin (−8.5 kcal mol⁻¹) balanced polar anchoring with entropic economy. ADME ranked amorfrutin A the highest for predicted oral absorption (93%) but highlighted lipophilic solubility limits; glycosylated flavonols breached Lipinski rules yet remained non-mutagenic with class-5 acute-toxicity liability. Molecular dynamics trajectories confirmed that hyperin clamps the SI/II groove, suppressing loop RMSF below 0.20 nm and maintaining backbone RMSD stability, whereas astragalin retains pocket residence with transient re-orientation. Conclusions: Hyperin emerges as a low-toxicity, mutation-agnostic scaffold that rigidifies inactive KRAS. Deglycosylation, nano-encapsulation, or soft fluorination could reconcile permeability with durable target engagement, advancing Z. lotus phenolics toward broad-spectrum KRAS therapeutics. Full article

Phenolic compounds are secondary metabolites widely distributed among plants, with bioactive properties, especially antioxidant activity. The search for sustainable extraction methods has driven the use of natural deep eutectic solvents (NaDESs), formed by combinations of natural compounds, such as organic acids, sugars, alcohols, and amino acids. This study optimized NaDES (sorbitol, citric acid, and glycine) efficiency and compared it to that of 70% methanol solution in extracting total soluble phenolic compounds (TSPCs) from six flours matrices—corn, buckwheat, biofortified orange sweet potato, red lentil, Sudan grass, and chickpea—before and after thermoplastic extrusion cooking. Quantification was performed using the Folin–Ciocalteu method, with statistical analysis at the 10% significance level. In general, the methanolic extracts showed higher TSPC levels in the raw materials, whereas the levels were higher in NaDESs for legumes. After extrusion, a reduction in the TSPC levels was observed, except in the sweet potato. Multivariate analysis (PLS-DA and heatmap) distinguished the raw and extruded samples, revealing structural and chemical changes from thermal processing. The AGREE scores were 0.7 (NaDES) and 0.54 (methanol), favoring NaDES. The BAGI score (75.0) confirmed the method’s robustness and suitability for sustainable analytical applications. Full article

PVDF/TiO₂ composite membranes show some potential to be used for water treatment as they combine the advantages of polymers and ceramics. However, conventional PVDF-based composite membranes are always fabricated by using conventional toxic solvents. Herein, PolarClean was used as a green solvent to fabricate PVDF/TiO₂ composite membranes via the phase inversion method. In this process, Pluronic F127 was used as a dispersion agent to distribute TiO₂ particles in the PVDF matrix and to serve as a pore former on the membrane surface. TiO₂ particles were well distributed on the membrane surface and bulk. TiO₂ particles in the PVDF matrix enhanced the mechanical strength and hydrophilic characteristics of the resulting composite membrane, facilitating water transport through the composite membranes and enhancing their water permeability. Membrane microstructures and mechanical strength of the composite membranes were finely tuned by varying the PVDF concentration, TiO₂ concentration, and coagulation bath temperature. It was demonstrated that the resulting green PVDF/TiO₂ composite membrane showed a high water permeance compared with those using conventional toxic solvents in terms of its small pore size. In addition, the particle rejection of green PVDF/TiO₂ membrane showed a 99.9% rejection rate in all the filtration process, while those using NMP showed 91.1% after 30 min of filtration. The water flux was similar at 121 and 130 Lm⁻²h⁻¹ for green and conventional solvents, respectively. This work provides important information for the future application of sustainable membranes. Full article

Malva sylvestris L. is a herbaceous plant, distributed worldwide, rich in biological active compounds, and known for its health benefits. In this study, extracts from different parts (leaves, flowers, and roots) of this plant were prepared using green classic (70% ethanol) and natural deep eutectic solvents (NADESs) based on choline chloride and acetic acid (NADES1) or glycerol (NADES2). Their antioxidant, antibacterial (against B. cereus, S, aureus, E. coli, and P. aeruginosa), and antifungal activity (against P. chrysogenum, F. oxysporum, A. parasiticus, A. flavus, A. niger A. carbonarius, and A. ochraceus) were compared. Ethanolic extracts were characterized with the highest total contents of phenols, flavonoids, and condensed tannins. Ethanolic and NADES flower extracts were the richest in the antioxidants tested. Alkaloids were extracted in low quantities. The experimentally determined antioxidant potential of the extracts proved the highest DPPH scavenging activity of ethanolic extracts and the lowest of NADES1 extracts. The ABTS scavenging capacity of NADES1 and ethanolic extracts displayed comparable results, while NADES2 extracts were characterized as having the highest FRAP activity. NADES1 extracts manifested pronounced antibacterial activity, partially due to the low pH of the pure solvent, as well as inconsistent antifungal activity—from moderate to a complete lack of activity. A strong positive correlation was reported between the DPPH radical scavenging capacity and phenolic compound content. Future detailed investigations on the mechanism of the antimicrobial activity of NADES1 extracts are necessary to clarify the observed phenomenon of the decreased antifungal potential of NADES1 extracts compared to the pure solvent NADES1. Full article

Furfural is a fascinating bio-based platform molecule that can be converted into useful cyclic compounds, among others. In this work, the hydrogenative rearrangement-dehydration of furfural towards cyclopentanone using a commercially available Pt/C catalyst was investigated in terms of its reaction performance to assess its feasibility as an industrial process. However, acquiring an acceptable cyclopentanone yield proved very difficult, and the reaction was constrained by unforeseen parameters, such as the relative liquid volume in the reactor and the substrate concentration. Most strikingly, the sacrificial formation of furanoic oligomers that precipitated onto the catalyst’s surface was a troublesome key factor that mediated the product’s selectivity versus the carbon mass balance. By applying a biphasic water–toluene solvent system, the yield of cyclopentanone was somewhat improved to a middling 59%, while tentatively positive distributions of reaction components over these solvent phases were observed, which could be advantageous for anticipated down-stream processing. Overall, the sheer difficulty of controlling this one-pot cascade transformation towards a satisfactory product output under rather unfavorable reaction parameters renders it unsuitable for industrial process development, and a multi-step procedure for this chemical transformation might be considered instead. Full article

The encapsulation of hydrophobic substances remains a significant challenge due to limitations such as low loading efficiency, leakage, and poor distribution within microcapsules. This study introduces a novel strategy utilizing colloidosomes assembled from polyelectrolyte microcapsules (PMCs). PMCs were fabricated via layer-by-layer (LbL) assembly on manganese carbonate (MnCO₃) or calcium carbonate (CaCO₃) cores, followed by core dissolution. A solvent gradient replacement method was employed to substitute the internal aqueous phase of PMCs with kerosene, enabling the formation of colloidosomes through self-assembly upon resuspension in water. Comparative analysis revealed that MnCO₃-based PMCs with smaller diameters (2.5–3 µm vs. 4.5–5.5 µm for CaCO₃) exhibited 3.5-fold greater stability, attributed to enhanced inter-capsule interactions via electrostatic and hydrophobic forces. Confocal microscopy confirmed the structural integrity of colloidosomes, featuring a liquid kerosene core encapsulated within a PMC shell. Temporal stability studies indicated structural degradation within 30 min, though 5% of colloidosomes retained integrity post-water evaporation. PMC-based colloidosomes exhibit significant application potential due to their integration of colloidosome functionality with PMC-derived structural features—semi-permeability, tunable shell thickness/composition, and stimuli-responsive behavior—enabling their adaptability to diverse technological and biomedical contexts. This innovation holds promise for applications in drug delivery, agrochemicals, and environmental technologies, where controlled release and stability are critical. The findings highlight the role of core material selection and solvent engineering in optimizing colloidosome performance, paving the way for advanced encapsulation systems. Full article

The growing demand for high-energy, safe, and sustainable lithium-ion batteries has increased interest in nickel-rich cathode materials and solid-state electrolytes. This study presents a scalable wet-processing method for fabricating composite cathodes for all-solid-state batteries. The cathodes studied herein are high-nickel LiNi_0.90Mn_0.05Co_0.05O₂, NMC955, the sulfide-based electrolyte Li₆PS₅Cl, and alternative binders—polyvinyl alcohol (PVA) and polyisobutylene (PIB)—dispersed in toluene, a non-polar solvent compatible with the electrolyte. After fabrication, the cathodes were characterized using SEM/EDX, sheet resistance, and Hall effect measurements. Electrochemical tests were additionally performed in all-solid-state battery half-cells comprising the synthesized cathodes, lithium metal anodes, and Li₆PS₅Cl as the separator and electrolyte. The results show that both PIB and PVA formulations yielded conductive cathodes with stable microstructures and uniform particle distribution. Electrochemical characterization exposed that the PVA-based cathode outperformed the PIB-based counterpart, achieving the theoretical capacity of 192 mAh·g⁻¹ even at 1C, whereas the PIB cathode reached a maximum capacity of 145 mAh.g⁻¹ at C/40. Post-mortem analysis confirmed the structural integrity of the cathodes. These findings demonstrate the viability of NMC955 as a high-capacity cathode material compatible with solid-state systems. Full article

Three previously synthesized ketene dithioacetals were used as intermediates to obtain four nucleophiles to synthesize ten tetra-substituted pyrazoles (11–20). This was achieved through microwave irradiation in ethanol as the solvent, yielding superb results ranging from 68.4% to 90.1%, in agreement with some of the principles of green chemistry. The proposed structures were determined using various spectroscopic techniques, including infrared spectroscopy and hydrogen and carbon-13 nuclear magnetic resonance. Furthermore, the compounds underwent in-silico evaluations using CLC-Pred and AdmetSAR software to predict the absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties. This was combined with molecular docking calculations for four main cancer-related targets for pyrazole core, to facilitate screening for subsequent biological assessments. Based on the data generated from these analyses, it was identified two pyrazoles (11 and 18) likely to exhibit anti-tumor activity, while also demonstrating low toxicity levels. Upon selection, these two pyrazoles were subjected to toxicity assessments using the Artemia salina method and evaluated for their effects on the viability of Jurkat cancer cells with a potency of 45.05 and 14.85 µM to 11 and 18, respectively, and with a potency of above 100 µM for the non-carcinogenic cells HEK 293. Overall, the findings from these studies indicate pyrazole derivatives as potential anti-tumor candidates. Full article

This study presents the synthesis, physicochemical characterization, and biological evaluation of a novel ternary nickel(II) complex with isoleucine and 1,10-phenanthroline ligands, [Ni(Phen)(Ile)₂]∙6H₂O, designed as a potential antitumor agent. Single-crystal X-ray diffraction revealed a monoclinic structure (C2-space group) with an octahedral Ni(II) coordination involving Phen and Ile ligands. A Hirshfeld surface analysis highlighted intermolecular interactions stabilizing the crystal lattice, with hydrogen bonds (H···H and O···H/H···O) dominating (99.1% of contacts). Density functional theory (DFT) calculations, including solvation effects (in water and methanol), demonstrated strong agreement with the experimental geometric parameters and revealed higher affinity to the water solvent. The electronic properties of the complex, such as HOMO−LUMO gaps (3.20–4.26 eV) and electrophilicity (4.54–5.88 eV), indicated a charge-transfer potential suitable for biological applications through interactions with biomolecules. Raman and infrared spectroscopic studies showed vibrational modes associated with Ni–N/O bonds and ligand-specific deformations, with solvation-induced shifts observed. A study using ultraviolet–visible–near-infrared absorption spectroscopy demonstrated that the complex remains stable in solution. In vitro cytotoxicity assays against MCF-7 (breast adenocarcinoma) and HCT-116 (colorectal carcinoma) cells showed dose-dependent activity, achieving 47.6% and 65.3% viability reduction at 100 μM (48 h), respectively, with lower toxicity to non-tumor lung fibroblasts (GM07492A, 39.8%). Supporting the experimental data, we performed computational modeling to examine the pharmacokinetic profile, with particular focus on the absorption, distribution, metabolism, and excretion properties and drug-likeness potential. Full article

This study aimed to design self-adhesive cutaneous films with an antiallergic effect using a Design of Experiments approach. The active pharmaceutical ingredient (API) was diphenhydramine hydrochloride (DPH). A full factorial experimental design with three factors and two levels was created. The factors were the polyvinyl alcohol (PVA) ratio, the polyacrylic acid (PAA) ratio, and the type of plasticizer. The responses evaluated were hardness, deformation at hardness, adhesive force, and in vitro DPH release profile. Eleven formulations were generated, prepared in two steps via solvent casting, and characterized in terms of mechanical and adhesive properties, as well as the in vitro DPH release profile. The PVA ratio had the most significant impact on the responses, followed by PEG 400 and PEG 4000. Four film formulations were investigated using Raman spectroscopy, which revealed that the API was distributed in both the base and adhesive layers. Consequently, an optimal formulation was prepared and characterized. Good mechanical properties (a hardness of 463.7 g and a deformation at hardness of 16.56 mm) and an increased adhesive force (76 g) were observed, while the DPH was released up to 68% over 12 h. In conclusion, a novel self-adhesive film was developed, which may enhance patients’ adherence to local antiallergic treatment. Full article

Toxoplasma gondii, an obligate intracellular protozoan, poses significant risks to public health due to its widespread distribution and potential for severe congenital and neurological complications. The fast-replicating tachyzoite stage is crucial for acute infection and laboratory studies, yet effective inactivation methods remain inadequately explored. This study evaluates various chemical and physical approaches to inactivate T. gondii tachyzoites in vitro. Using a combination of GFP fluorescence and viability assays, we demonstrated the complete inactivation of tachyzoites with ethanol (≥30%), hydrogen peroxide (≥3%), o-hydroxydiphenyl fatty acid eutectic with peracetic acid (≥1%), and heat treatment at 60 °C for 30 min. Our findings highlight the importance of concentration, solvent choice, and exposure time in disinfection efficacy, providing a framework for improving laboratory safety protocols. These results contribute to the refinement of inactivation strategies, supporting safer handling and research on T. gondii in vitro while reducing reliance on animal models. Full article

The present study describes the mechanochemical synthesis and physicochemical characterization of a novel composite material composed of yellow clay, hydroxyapatite, and Clitoria ternatea L. The synthesis was carried out using a solvent-free, energy-efficient mechanochemical method. The composite was analyzed for its toxicity, particle size distribution, release of bioactive compounds, surface morphology, structural features, and electrokinetic properties. UV-VIS spectrophotometry revealed that the release of bioactive substances was approximately 1.5 to 3 times higher in the composite compared to control samples. Particle size analysis indicated a wide distribution ranging from 350 to 1300 nm. Nitrogen adsorption–desorption (ASAP) confirmed the porous nature of the material, while SEM and FTIR analyses verified the successful incorporation of all components. Electrokinetic studies showed zeta potential values ranging from +15 mV to –32 mV, indicating varying colloidal stability. The proposed composite demonstrates promising potential as a carrier of biologically active substances for pharmaceutical and cosmetic applications. Full article

The sol–gel synthesis of titanium dioxide (TiO₂) nanostructures is investigated in the present work in order to optimize synthesis parameters and enhance the optical properties and cost-effectiveness of the obtained materials. TiO₂ is widely used in photocatalysis, photovoltaics, and environmental applications due to its high stability, tunable band gap, and strong light absorption. The sol–gel method offers a scalable, cost-effective route for producing nanostructured TiO₂, although the precise control over particle morphology remains challenging. For this reason, in the present work, a statistical design of experiments (DOE) approach is employed to systematically refine reaction conditions through the manipulation of precursor concentrations, solvent ratios, and reaction volume. The experimental results obtained indicate that acetic acid is a key catalyst and stabilizing agent, significantly improving nucleation control and particle formation. Moreover, it is also shown that solvent dilution, particularly with acetic acid, leads to the formation of TiO₂ nanorods with enhanced optical properties. Additionally, scanning electron micrographs revealed that controlled synthesis conditions can reduce the particle size distribution and improve structural uniformity. Moreover, X-ray diffraction analyses confirmed the formation of a pure anatase crystalline phase, while ultraviolet–visible spectroscopy analyses indicated the existence of an optimal band gap for photocatalytic applications. Finally, the cost analysis showed that acetic acid-assisted synthesis can reduce production costs and simultaneously maintain high optical properties. Therefore, the present study highlights that proper manipulation and control of reaction conditions during sol–gel syntheses can allow the manufacture of high-performance TiO₂ nanomaterials for advanced technological applications, also providing a foundation for the development of cost-effective materials. Full article