The Royal Society of Chemistry最新文献

Alzheimer's disease (AD) is a progressive neurodegenerative disorder characterized by cognitive decline and memory loss, with amyloid-beta (Aβ) plaques and acetylcholine deficits being central pathological features. Inhibition of dual targets including acetylcholinesterase (AChE) and beta-site amyloid precursor protein cleaving enzyme 1 (BACE-1) represents a promising strategy to address cholinergic deficits and amyloid pathology. In this study, we used computational approaches to evaluate 8000 tripeptides as potential dual inhibitors of AChE and BACE-1. Machine learning models revealed the four top-lead tripeptides including WHM, HMW, WMH, and HWM. Molecular docking simulations indicated that WHM possessed the most favorable interactions through hydrogen bonds, π–π stacking, and salt bridges with key catalytic residues in both enzymes. Molecular dynamics simulations confirmed the stability of the protein–ligand complexes, with WHM exhibiting the most consistent conformations and significant disruption of catalytic residue geometries. Free energy perturbation analysis further supported WHM's superior stability across both targets. ADMET predictions suggested moderate oral absorption and limited brain penetration, consistent with the typical behavior of peptide-based compounds. Overall, WHM demonstrated the strongest potential as a dual inhibitor of AChE and BACE-1, offering a promising lead for future therapeutic development in AD.

Iron/manganese-based layered transition metal oxides have emerged as competitive cathode candidates for sodium-ion batteries (SIBs) due to their high theoretical capacity and naturally abundant constituent elements. Nevertheless, implementation challenges persist due to irreversible phase transformations and substantial capacity fading during cycling. Herein, we present a novel P2-type Na_0.73Fe_0.2Mn_0.52Co_0.2Mg_0.05Li_0.03O₂ (designated as P2-NFMO-CoMgLi) cathode material characterized by coupled cationic and anionic redox. The rational doping of Li⁺ into transition metal (TM) sites activates the reversible oxygen redox chemistry and suppresses the Jahn–Teller distortions. In addition, the doping of Mg²⁺ effectively inhibits Na⁺ vacancy ordering in low-voltage regimes (<2.5 V), and Co²⁺ incorporation concurrently improves specific capacity and stabilizes the TM–O bonding networks. Consequently, the P2-NFMO-CoMgLi cathode exhibits a high capacity of 178 mA h g⁻¹ at 20 mA g⁻¹ and a 68% capacity retention over 150 cycles at 200 mA g⁻¹. Ex situ XPS characterization reveals that oxygen redox processes occur and provide extra capacity at high voltage. These findings provide a fundamental understanding of voltage-induced cation–anion redox in layered oxide cathodes, advancing the rational design of high-energy-density SIB systems.

A mild and effective visible-light-induced decarboxylative radical cascade reaction of olefin-containing imidazoles with α-fluorinated carboxylic acids as building blocks containing CF or ArCF₂ moieties, has been developed to afford a series of monofluoromethylated or aryldifluoromethylated polycyclic imidazoles in medium to excellent yields with features of simple operation, available raw materials, and wide substrate scopes. In addition, the mechanistic experiments indicated that the methodology involved a radical pathway.

Peripheral nerve injury (PNI), as a major cause of disability worldwide, makes it difficult to achieve effective repair and regeneration. Including autologous nerve transplantation, traditional therapies are restricted by surgical intricacy, donor scarcity, and inconsistent recovery effects. As to nerve guidance conduits (NGCs), conductive materials have brought novel pathways for PNI repair. Such materials boost nerve regeneration via electrical stimulation and bring key mechanical stability and biophysical signaling. This review summarizes the progress in conductive materials for PNI therapy while emphasizing their functions in electrical stimulation (ES), bioelectric signal transmission, and cell behavior guidance, as well as revealing the design and function needs of nerve conduits. Additionally, our review highlights the demand for follow-up studies to accentuate material optimization and improve real-time electrical signal supervision. Accordingly, this research is insightful and contributes to developing PNI repair. This results in more efficacious therapies and enhanced outcomes.

Using the sol–gel preparation method, a Carbon Matrix (CM) based on pyrogallol–formaldehyde and a hybrid NanoComposite (NC) formed by incorporating nickel oxide nanoparticles into the carbon matrix were developed. The obtained samples were heat treated by a tubular furnace under an inert atmosphere and they were characterized by different techniques such as X-ray Diffraction, X-ray Photoelectron Spectroscopy (XPS) measurements, Scanning Electron Microscopy, Brunner–Emmett–Teller method, Thermogravimetric analysis, Transmission Electron Microscopy and Admittance Spectroscopy. Using a high-throughput experimental approach, measurements of the adsorption capacity of greenhouse gases were performed, including carbon dioxide (CO₂), methane (CH₄) and ethane (C₂H₆). The significant porous texture, the uniform dispersion of metallic nanoparticles within the amorphous matrix and the emergence of Multi-Walled Carbon Nanotubes (MWCN) in the hybrid nanocomposite play a key role in the variation of electrical conductivity and the adsorption capacities of real gases. These materials show great promise for greenhouse gas storage applications.

TiO₂ has a robust structure and low cost and is non-toxic. However, its low electronic conductivity and lithium-ion diffusivity impede its practical application in LIBs. To improve the conductivity and lithium-ion dynamics of titanium dioxide (TiO₂), we synthesized porous TiO₂ microspheres coated with nitrogen-doped carbon (TiO₂@C–N) through a solvothermal method combined with pyrolysis and carbonization technology. The nitrogen-doped carbon coating was prepared using a one-pot sealed carbonization method with pyrrole as the source of carbon and nitrogen. The porous TiO₂ matrix in the TiO₂@C–N composites provided numerous open transport pathways and storage sites for Li ions, while the nitrogen-doped carbon coating promoted the movement of electrons, leading to enhanced electrical conductivity. Undergoing 5000 cycles at 2 A g⁻¹, the TiO₂@C–N electrode delivered a cycling capacity of 71.8 mA h g⁻¹, while the capacity of commercial graphite decayed rapidly after 3300 cycles. Rate tests of both samples under the same conditions demonstrated that the TiO₂@C–N electrode was more suitable for fast charging/discharging than the graphite anode. Therefore, the TiO₂@C–N composites are expected to be an alternative to commercial graphite anodes based on their electrochemical performance.

Recent advancements in wound healing technologies focus on incorporating herbal bioactives into biopolymeric formulations. A biocompatible matrix that promotes healing is provided by biopolymeric wound dressings. These dressings use components such as ulvan, hyaluronic acid, starch, cellulose, chitosan, alginate, gelatin, and pectin. These natural polymers assist in three crucial processes, namely, cell adhesion, proliferation, and moisture retention, all of which are necessary for effective wound repair. Curcumin, quercetin, Aloe vera, Vinca alkaloids, and Centella asiatica are some of the herbal bioactives that are included in biopolymeric formulations. They have powerful anti-inflammatory, antibacterial, and antioxidant activities. Chitosan, cellulose, collagen, alginate, and hyaluronic acid are some of the biopolymers that have shown promise in clinical trials for wound healing. These trials have also confirmed the safety and functional performance of these materials. Their recent advancements in wound care can be understood by the increasing number of patents linked to these formulations. These innovative dressings improve healing outcomes in acute and chronic wounds while minimizing adverse effects by incorporating biopolymers with herbal bioactives in an efficient manner. This review emphasizes that the development of next-generation wound care products can be facilitated via the integration of natural materials and bioactive substances.

The advancement of eco-friendly and effective antibacterial outer surfaces for medical textiles and leather products is considered important by industries and end users. Herein, positively charged chitosan (CS) and copper oxide nanoparticle-decorated negatively charged graphene oxide (CuO-GO) were assembled layer-by-layer to create an innovative nanocomposite (CS/CuO-GO) coating onto the leather surface. GO was prepared from graphite powder. Eco-friendly synthesis of CuO nanoparticles with Aloe vera leaf extract was reported and utilized to prepare the CuO-GO nanocomposite. The as-prepared materials were tested through FTIR, XRD, UV-vis spectroscopy, TEM, and DLS analyses. Different amounts of CS/CuO-GO coated leathers showed efficient antibacterial activities against Escherichia coli (E. coli) and Bacillus subtilis (B. subtilis) using a “kill-release” approach. This was largely attributed to the cooperative interaction between the contact-killing of the chitosan layer, the discharge of Cu²⁺ ions, and the bacterial-repelling properties of the anionic GO layer. The FE-SEM analysis confirms the existence of a CuO-GO layer on the leather surface with an effect on the macroscopic level performances. The XPS analysis confirms the chemical state of the coated materials on the leather surface. Tensile, tear, and stitch tear strength increased after coating with the CS/CuO-GO nanocomposite. The WVP of the coated leather remains within the range after coating with different wt% of the CS/CuO-GO nanocomposite. The durability of the nanocomposite coating on leather surfaces was thoroughly examined through dry and wet rub fastness tests. Results clearly showed that the strong coating greatly enhanced the antibacterial effectiveness of leather against mechanical wear. The impacts of CS/CuO-GO nanocomposite coating on the leather surface hydrophilicity were evaluated using water contact angle measurements. Water-borne chitosan-based CuO-GO nanocomposite showed a good eco-friendly leather finishing system. It could extend their applications to sports and medical textiles to impart antibacterial effects.

Hybrid organic, halide, and divalent metal double perovskites K₂(Sn, Se, Te)Br₆ with cubic structures were computationally evaluated using the generalized-gradient approximation (GGA) and modified Becke–Johnson (mBJ-GGA) functionals. The Goldschmidt tolerance factor, octahedral factor, Helmholtz free energy, and formation energy illustrated the structural, chemical, and thermodynamic stabilities of the studied compounds. The equilibrium lattice constants for K₂SeBr₆ and K₂SnBr₆ deviated from the experimental values by 4.3% and 3.1%, respectively. The elastic constants of K₂(Sn, Se, Te)Br₆ were significantly smaller due to their larger reticular distances, lower Coulomb forces, and reduced hardness. The high dynamic lattice anharmonicity of K₂(Sn, Se, Te)Br₆ reduced their electronic conductivity, providing a practical advantage in the presence of a thermoelectric field. K₂(Se, Te)Br₆ were predicted to have indirect bandgaps of X–L nature, while K₂SnBr₆ exhibited a direct Γ–Γ bandgap. The power conversion efficiency (PCE) for photovoltaic devices with K₂(Sn, Se, Te)Br₆ perovskite compounds as solar absorbers reached 20.51%. Their absorption in the visible region provided an advantage in energy harvesting. The electronic transitions in the studied double perovskites took place between the Br-4p and K-4s orbitals. Thus, these hybrid organic–inorganic halide perovskites proved to be excellent semiconductors for photovoltaic applications and demonstrated optimized photovoltaic efficiency.

Though electron spins in electrically defined silicon (Si) quantum dot systems have been extensively employed for physical realization of quantum processing units, their application to quantum sensing has not been active compared to the case of photonic qubits and nitrogen-vacancy spins in diamonds. This work presents a comprehensive study on the feasibility of Si quantum dot structures as a physical platform for implementation of a sensing protocol for magnetic fields. To examine sensing operations at a systematic level, we adopt in-house device simulations taking a Si double quantum dot (DQD) system as a target device where the confinement of electron spins is controlled with electrical biases in a Si/Si-germanium heterostructure. Simulation results demonstrate the fairly nice utility of the Si DQD platform for detecting externally presented static magnetic fields, and, more notably, reveal that sensing operations are not quite vulnerable to charge noise that is omnipresent in solid materials. As a rare study that presents in-depth discussion on operations of quantum sensing units at a device-level based on computational modeling, this work can deliver practical insights for potential designs of sensing units with electron spins in Si devices.