ACS Omega最新文献

To improve the bioavailability of ketoprofen and reduce its clinical risks, this study combined density functional theory (DFT) calculations with experiments and investigated the structure–activity relationship of ketoprofen-based ionic liquids (ILs). Using ketoprofen as the anion and choline, 1-butyl-3-methylimidazole, and benzalkonium as the cations, ketoprofen-based ILs were prepared through a two-step method. Their structures, solubilities, critical micelle concentrations (CMC), cytotoxicity, etc., were determined. The results show that the physical and chemical properties of the ketoprofen-based ILs have changed significantly. For example, their critical micelle concentrations in ethanol and water are 10^–6 and 10^–5 mol·L^–1, respectively, and their solubility (converted to ketoprofen) is more than 10³ times that of ketoprofen in water. The IC50 values exhibited the low cytotoxicity of the ketoprofen-based ILs, which was better than 100 μM. The DFT calculation results show that the difference in dipole moments between ketoprofen-based ILs is not significant, but the dipole moment of ketoprofen-based ILs is much larger than that of ketoprofen, which may lead to an increase in the solubility of ketoprofen-based ILs. Both DFT calculations and experimental results indicate that the stronger the ion-pair interaction energy of ILs, the higher their melting points and decomposition temperatures. These preliminary research results can lay a foundation for the application research of ketoprofen ILs (including ketoprofen choline gel and the pharmacokinetics of ketoprofen choline).

Magnetic nanoparticles (MNPs) are widely used for nucleic acid (NA) extraction, but their performance strongly depends on the synthesis and surface functionalization. In this work, we applied a design of experiments (DoE) approach to optimize the coprecipitation synthesis of iron oxide nanoparticles, identifying NH₄OH flow rate and reaction temperature as the key factors. Under optimal conditions (5.5 mL min^–1, 65 °C), Fe₃O₄ nanoparticles were coated with SiO₂ and subsequently functionalized with (3-aminopropyl)triethoxysilane (Fe₃O₄@SiO₂-APTES). The resulting nanoparticles (∼12 nm) were stable and magnetically responsive and provided efficient NA binding. Their performance in NA extraction was validated by RT-qPCR, yielding Ct values (20–25 for S, ORF, and N genes) comparable to those of both silica column and commercial magnetic bead methods. These results demonstrate that DoE is an effective strategy for tailoring nanoparticle synthesis and highlight Fe₃O₄@SiO₂-APTES as a simple, cost-effective, and reliable material for nucleic acid purification in routine laboratory applications.

Pb²⁺ contamination poses significant environmental and health risks that can be detected from Au-doped ZnO (Au@ZnO) nanograins as selective and sensitive chemosensors. Microstructural analysis reveals that the crystallite size and bandgap decreased from 18 to 9 nm and from 3.2 to 2.91 eV, while the strain increased from 3.3 × 10^–3 to 6.39 × 10^–3 as the Au concentration increased from 0 to 5 at. %, respectively, and further confirmed by DFT calculations. XPS analysis confirmed the substitution of Zn with Au, inducing tensile stress and enhancing charge transfer. Localized surface plasmon resonance (LSPR) effects improved the light absorption and carrier generation with the highest Pb²⁺ detection limit (1.78 mM at 369 nm for Au = 2 at. %). Recent studies demonstrated the selectivity and stability across four cycles in the presence of competing ions (Co²⁺, Cd²⁺, and Hg²⁺). These findings of Au2@ZnO established a promising platform for Pb²⁺ detection, offering stability, sensitivity, and operational longevity for environmental remediation and heavy metal monitoring.

Inhibition of dipeptidyl peptidase 4 (DPP-4) is a crucial therapeutic strategy for the management of type 2 diabetes mellitus (T2DM). However, current inhibitors often exhibit unwanted toxicity, underscoring the need to discover novel, selective, and safer alternatives. This study employs an integrated computational pipeline to accelerate the identification of new DPP-4 inhibitor candidates. To that effect, GPU-accelerated molecular docking of 30,699 bioactive PubChem compounds was combined with molecular dynamics (MD) simulations and membrane permeability analyses. A workflow that systematically filters candidates was presented based on the score binding predicted by Uni-Dock. Subsequently, the stability of 32 promising protein–ligand systems was assessed using 100 ns MD trajectories, confirming their stable binding to the DPP-4 active site. Compounds EPZ005687, OSU-03012, and bemcentinib showed higher binding affinity and more favorable interactions within pockets S1, S2, S1′, S2′, and S2 ′ than the FDA-approved reference drugs like alogliptin, based on MM-GBSA calculations. To assess the therapeutic viability of the candidates, their cellular absorption potential was also investigated. Permeability (free energy of transfer profile) and interactions were calculated via Umbrella Sampling and long-time MD across a physiologically relevant enterocyte membrane model. The results revealed that EPZ005687, OSU-03012, and bemcentinib exhibited better permeation characteristics than alogliptin. This combined evidence of high target affinity and enhanced cellular permeability strongly suggests these compounds are up-and-coming antidiabetic agents. These findings demonstrate the efficacy of this integrated computational strategy, along with the utilization of rigorously filtered public databases, for accelerating the discovery of safer and more effective antidiabetic treatments.

High-temperature sensors are irreplaceable for extreme-environment monitoring in aerospace, automotive, marine, and industry applications. This review synthesizes critical advances in materials, sensing principles, drift compensation, signal transmission, and encapsulation reliability. We analyze high-temperature-resistant ceramics, metals, crystalline materials, wide-band gap semiconductors, and high-entropy alloys, highlighting their operational mechanisms under high-temperature conditions. Subsequently, seven typical high-temperature sensing principles including fiber Bragg grating, LC resonance, Hall effect, magnetostriction, piezoelectric effect, Seebeck effect, and thermoelectric effect are expounded. Furthermore, the roles of software compensation strategies (curve fitting and neural networks) and hardware compensation approaches (material optimization and circuit design) in suppressing temperature drift are discussed. In addition, the thermomechanical reliability design of packaging technologies such as high-temperature tubular encapsulation, solid-state isolation encapsulation, substrate encapsulation, and leadless encapsulation is comprehensively reviewed. Finally, the operational performance of high-temperature sensors in high-temperature scenarios, such as automotive powertrains, aircraft engines, and marine turbines, is detailed. This review provides theoretical guidance and technical references for material selection, sensing principle innovation, and engineering implementation of high-temperature sensors.

This research focuses on combining hydrothermal (hot water treatment) and electrochemical synthesis (EC) forming an advanced method termed ″thermoelectrochemical (TEC)” that introduces a rapid and controllable electrochemical strategy for synthesizing cupric oxide (CuO) nanostructures using potassium permanganate (KMnO₄) as an oxidant under a constant electric potential at 75 °C for 3 h. The influence of applied voltage polarity on phase evolution, oxidation state, and morphology was systematically investigated. Under a positive bias of +Δ5 V, the copper substrate was fully oxidized into stoichiometric CuO, as confirmed by sharp XRD reflections, Raman-active Cu–O modes, and EDS spectra dominated by Cu–O composition. The average crystallite size was estimated to be 10.3 ± 0.5 nm, confirming the formation of nanocrystalline CuO. In contrast, applying a negative bias of −Δ5 V produced a mixed phase of nanorods and nanocubes, accompanied by the emergence of copper manganite (CuMn₂O₄), evidenced by the characteristic XRD peak at 40.6° and supported by EDS analysis, alongside residual Mn and Cu phases. In the absence of an applied electric potential (Δ0 V), KMnO₄-only as an oxidant led to incomplete copper oxidation, highlighting the crucial role of electric field polarity, while the positive bias dissolved and full conversion occurred to black CuO powder nanostructures. Notably, the XRD peak at 44.6° observed in all samples confirms the presence of paramelaconite (Cu₄O₃). Importantly, the +Δ5 V condition favors copper oxide powder with a high surface area, making it suitable for catalysis and highly reactive applications, whereas the −Δ5 V condition and (Δ0 V) KMnO₄-only oxidation favor adherent copper oxide films that are advantageous for electronics, optics, and device integration. This integrated approach combining redox chemistry, thermal energy, and electrochemical control offers a scalable and time-efficient route for synthesizing CuO, Cu₄O₃, and CuMn₂O₄ nanostructures, and it is currently being investigated for extension to other metal oxides.

Silicon’s indirect bandgap limits near-infrared (NIR) emission, restricting its photonic applications. We report experimental evidence that ultrasmall (1.8 nm) gold nanoparticles enable momentum-assisted NIR light emission from bulk silicon. The medium provides the additional momentum necessary for indirect optical transitions through optically induced polarization currents. This leads to a new absorption edge near 950 nm and strong NIR luminescence around 855 nm, opening new opportunities for silicon-based NIR photonics.

Titanium is a well-established biomaterial, with its passive oxide film playing a key role in regulating interfacial chemistry and biofunctionality. However, the relationship between the biofunctionality of the passive TiO₂ film and its semiconducting properties remains underexplored. To address this gap, self-doped TiO₂ was fabricated on titanium via hydrothermal oxidation in hydrogen peroxide. This additive-free approach enabled the intrinsic effects of semiconducting behavior to be studied independently. Thin-film X-ray diffraction and Raman microspectroscopy identified partial reduction of Ti⁴⁺ to Ti³⁺, consistent with the formation of oxygen-deficient states characteristic of n-type semiconductors. Treatment conditions were varied to control the defect level. Moderate treatment produced a pronounced n-type character while preserving electrochemical passivity, whereas prolonged treatment yielded thicker, cracked films with reduced semiconducting response. The modified surfaces exhibited antibacterial activities against Porphyromonas gingivalis and Aggregatibacter actinomycetemcomitans and promoted in vitro osteogenic functions, including upregulation of the redox-responsive genes Hic-5 and Sod2. These results demonstrate that defect-mediated n-type semiconducting properties are closely linked to biofunctionality, and that tuning self-doping to moderate levels is the key for co-optimizing the biological performance and corrosion resistance of titanium.

Vitamin C (l-ascorbic acid, ASC) is a powerful antioxidant nutrient with diverse metabolic functions, regenerative properties, and anticancer potential. However, it is a highly unstable molecule. ASC can form a cocrystal with the amide of vitamin B₃ (nicotinamide, NIC) through self-complementary hydrogen bonding, therefore improving its physical stability. Pressurized carbon dioxide (CO₂), via the gas antisolvent (GAS) method, makes an excellent medium for cocrystallizing vitamins, particularly from ethanolic solutions. However, the controllable variables of the GAS method should be optimized for a feasible process. The production of the ASC:NIC cocrystal was optimized using a Box–Behnken experimental design (BBD) at 90 bar and with ethanol as the solvent while varying the temperature, CO₂ flow rate, and ASC:NIC molar ratio. The final ASC and NIC contents in the cocrystals were determined by derivative spectrophotometry and supported by HPLC and elemental analysis. PXRD and DSC confirmed that high-purity (>99%) cocrystals can be produced by setting a proper initial molar ratio of starting compounds. The maximum cocrystal yield by GAS (85.2%) was attained at the optimized condition using a lower pressure (80 bar) due to higher supersaturation of the system. Purest cocrystals exhibited a needle-like morphology, fine particle size, and thermal stability while preserving the antioxidant power of ASC with high crystallinity and displaying no cytotoxicity to healthy epithelial cells up to 0.5 mM. GAS with CO₂/ethanol could be optimized to overcome the solubility discrepancies between ASC and NIC in ethanol, producing vitamin C cocrystals at higher yields with a marked potential for nutritional and pharmaceutical applications.

Efficient extraction and stabilization of plant-derived enzymes remain challenging due to their susceptibility to denaturation during processing. Soybean lipases, while exhibiting intrinsically high activity, lose functionality rapidly in the presence of salts, organic solvents, or elevated temperatures, thereby limiting their direct industrial use. To address these challenges, we developed a poly(styrene-alt-maleic acid) (PSMA)-assisted extraction and immobilization platform that simultaneously disrupts membranes and forms stable catalytic nanoparticles suitable for nanofiber fabrication. When applied to Glycine max (soybean) extracts, the PSMA-assisted process yielded the highest specific lipase activity of 16 mU/mg under optimized conditions (pH 7.5; mass-to-buffer volume ratio 1:25). Proteomic profiling identified 16 proteins showing significant abundance differences between conventional MOPS-buffered and PSMA/MOPS-assisted extractions, confirming selective stabilization of lipolytic enzymes. Morphological characterization revealed that the immobilized enzymes self-assembled into spherical, homogeneous nanoparticles with an average diameter of 227 nm. Incorporating 1% (w/v) of these nanoparticles into electrospun poly(vinyl alcohol) (PVA) fibers enhanced the enzyme activity by nearly 3-fold relative to the prespun solution, while maintaining comparable fiber size to the unloaded membranes (174 ± 65 nm vs 138 ± 31 nm, p > 0.05). By integrating the self-assembly behavior of PSMA with electrospun PVA nanofibers, this work demonstrates a scalable and effective route for preserving enzymatic function and fabricating ultrafine catalytic membranes for industrial biocatalysis.