ChemistryOpen最新文献

Aldose reductase (ALDR) is a critical protein involved in the pathogenesis of diabetic complications such as retinopathy, neuropathy, and nephropathy. Due to the activation of inflammatory and cytotoxic pathways under hyperglycemic conditions, ALDR has become an important target for therapeutic development. Currently, available drugs such as epalrestat and ranirestat are suboptimal due to factors such as toxicity and low solubility. In this study, a structure-based approach was used to screen the PubChem database to identify novel ALDR inhibitors with a Tanimoto coefficient greater than 0.8 with the structural frameworks of epalrestat and ranirestat. A systematic virtual screening, including molecular docking, drug-likeness assessment, and molecular dynamics (MD) simulations, revealed two promising candidates, PubChem CIDs: 45110135 and 58643777. These compounds showed higher binding and selectivity toward ALDR than epalrestat and ranirestat in docking studies. MD simulations supported the stability and preferred dynamics of their interactions with ALDR. These findings suggest that compounds CID:45110135 (N-[3-fluoro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide) and CID:58643777 ([(5Z)-4-oxo-2-sulfanylidene-5-[[3-[3-(trifluoromethyl)phenyl]phenyl]methylidene]−1,3-thiazolidin-3-yl]propanoic acid) might have the potential to be lead compounds for the development of new drugs for diabetic neuropathy after required validation.

This image depicts a hydrogen fuel cell ecosystem, showing the complete cycle from renewable energy production to zero-emission transportation. Solar panels generate electricity to power electrolysis, splitting water (H₂O) into hydrogen (H₂) and oxygen (O₂). The produced hydrogen fuels a clean vehicle at a refuelling station, illustrating a sustainable hydrogen energy technology. More information can be found in the Review by S. Akin Olaleru, Nithyadharseni Palaniyandy, Bhekie B. Mamba, and Bonex W. Mwakikunga (DOI: 10.1002/open.202500181).

In this work, a simple method for the preparation of N-alkylated amino acid surfactants in 1–2 steps is reported. These products perform comparably to existing ionic surfactants, with N-tetrahydrogeranylated serine having a critical micelle concentration (CMC) of only 7.4 mmol·L⁻¹. The suite of multiply charged surfactants generally possesses CMCs comparable to existing ionic surfactants. Further, their synthesis is simple, high-yielding, scalable, and does not require complex purification. The most hydrophobic surfactant (N-geranylated glycine) was found to have a log n-octanol-water partition coefficient (P_ow) of 1.6 (indicating low bioaccumulative potential), and a single-step product (N-geranylated aspartic acid) was assessed for detergency potential via swatch testing.

Pseudo-rotaxanes are reversibly interlocked molecules with at least one linear molecule threaded into a macrocycle and, contrary to rotaxanes, an advantageous ability to be dissociated. Cyclodextrins constitute attracting macrocyclic host entities to build such dynamic structures for their oligosaccharide nature, conic shape, amphiphilic character and biocompatibility. Here we show that using an azobenzene DNA intercalator as a guest allows to build a pseudo-rotaxane combining several remarkable properties, including light-controlled assembly/disassembly, photoreversible chirality and fluorescence, as well as the capability to affect the melting temperature of double-stranded DNA through intercalator host–guest complexation.

Amorphous and crystalline nickel-based metal-organic frameworks (Ni-MOFs) were prepared via a one-pot synthesis at room temperature in methanol using 2-methylimidazole as a ligand. The crystallinity was adjusted by varying the solvent volume, yielding an amorphous phase with higher surface area (≈242 m²g⁻¹) and a crystalline form with reduced porosity (≈22 m²g⁻¹). Comprehensive structural, morphological, and spectroscopic analyses confirmed distinct coordination environments, particle sizes and colloidal behaviors. Gas sorption measurements revealed enhanced CO₂ uptake in the amorphous Ni-MOF (≈9.5 cm³g⁻¹) compared to the crystalline sample (≈3.4 cm³g⁻¹), consistent with its greater pore volume and surface area. Photocatalytic degradation of methyl orange under 365 nm UV irradiation demonstrated faster activity for the amorphous material, with a pseudo-first-order rate constant of 0.0157 min⁻¹ versus 0.0035 min⁻¹ for the crystalline sample. These findings suggest that structural features such as higher surface area, pore volume, and possible disorder contribute to the improved gas sorption and photocatalytic response. The use of mild reaction conditions and a single solvent system offers a straightforward and energy-efficient approach for preparing functional MOFs with tunable crystallinity, applicable in environmental remediation contexts.

Incorporating deep eutectic solvents (DES) into polymer-based drug delivery systems (DDS) presents a novel approach to addressing persistent pharmaceutical issues, including low solubility, restricted bioavailability, and unregulated drug release. As environmentally friendly, adjustable, and biocompatible alternatives to traditional organic solvents and ionic liquids, DES possess distinctive physicochemical characteristics—such as strong hydrogen-bonding ability, low volatility, and structural flexibility—that make them effective as functional excipients. This review consolidates a contemporary understanding of the formulation and performance of polymeric matrices containing DES, highlighting their capacity to alter drug release kinetics, improve solubility, and facilitate dual-function systems like therapeutic DES (THEDES). A comprehensive overview of the various types of DES and polymeric carriers, their methods of integration, associated physicochemical effects, and drug release mechanisms is provided. Furthermore, the outline problems associated with stability, sterilization, and regulatory considerations. In addition, the most prospective future uses of DES–polymer systems is examined in stimuli-responsive systems, 3D-printed scaffolds, and advanced tailored medicine. This article supports the broader polite investigation of polymers and DES in polymeric systems in DDS as a significant step toward safer, more environmentally friendly, high-efficiency pharmaceutical technologies.

This study investigates the single-crystal-to-single-crystal (SCSC) transformations of a copper(II) complex, [Cu(L1)₂(acac)₂]·2CH₃OH (1), with an octahedral coordination geometry. The complex is synthesized using L1 (6-phenyl-1,3,5-triazine-4,2-diamine; C₉H₁₈N₅) and copper acetylacetonate. In this structure, copper is coordinated to four oxygen atoms from two monoanionic acetylacetonate (acac) ligands and two nitrogen atoms from two neutral L1 ligands. The transformation of complex 1 into complex 2 is achieved by heating at 80 °C for 48 h, leading to the removal of methanol. This elimination facilitates the formation of direct hydrogen bonds between the NH₂ groups and nitrogen atoms of adjacent triazine rings, establishing a network of intermolecular interactions. Structural analysis revealed a 0.2 Å elongation of the copper–nitrogen bond in the L1 ligand as a result of methanol removal. Complementary characterization techniques, including FTIR, UV–vis spectroscopy, and Hirshfeld surface analysis, are employed to further elucidate the transformations. The impact of methanol elimination on the crystal structure is assessed, highlighting the changes in intermolecular interactions.

Herein, a series of novel 5-hydroxymethylfuran incorporated thiazole-based furan derivatives are synthesized and characterized. The in vitro inhibitory potentials of the derivatives against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) are evaluated. In addition, the inhibitory potential of the thiazole-based furan derivatives against AChE (4EY7) and BChE (4BDS) proteins is examined as in silico. For this purpose, the effects of the compounds on human metabolism are evaluated with absorption, distribution, metabolism, excretion, and toxicity programming. Furthermore, their antioxidant potential is assessed through 1,1-diphenyl-2-picrylhydrazyl (DPPH) and 2,2′-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) (ABTS) radical scavenging assays. The enzymatic inhibition studies reveal that all compounds exhibit inhibitory effects on both AChE and BChE. Among them, compound 2b demonstrates the most potent inhibition against AChE, with a K_I value of 14.887 ± 1.054 μM, whereas compound 2f exhibits the highest inhibitory activity against BChE, with a K_I value of 4.763 ± 0.321 μM. Compounds 2a (12.202% for DPPH and 56.842% for ABTS) and 2i (13.309% for DPPH and 31.842% for ABTS) are among the most active compounds for both radical scavenging tests. These findings highlight that the synthesized derivatives possess promising dual cholinesterase (ChE) inhibitory activity as well as radical scavenging potential. These activities emphasize their potential as therapeutic candidates for neurodegenerative disorders such as Alzheimer's disease.

A modified gold electrode with metal-organic frameworks (MOFs), quantum dots (QTs) and their composite are fabricated to determine bisphenol A. The chemically modified sensors are characterized using ultraviolet-visible, Fourier transform infrared spectroscopy spectra, X-ray diffraction, scanning electron microscopy, and ransmission electron microscopy. Upon examining the electrochemical characteristics of the fabricated sensors, it is discovered that the QDs@MOFs conjugate performs better than the metal-organic frameworks and quantum dots, which could be attributed to the better conductivity of the conjugate. The effects of pH, accumulation time, and sensor concentration are studied at optimal condition. Over a wide range of bisphenol A (BPA) concentrations (1 μM–14 μM), the limit of detection is found to be 0.470 μM and the limit of quantitation is 1.425 μM. The results indicate that the electrochemical sensor fabricated from composite modified gold electrode is efficient for the detection of bisphenol A. The stability and reproducibility of the sensor are also evaluated.

E-textile technologies are quickly advancing, but the power supply is still one of the limiting factors, particularly for those integrated into textiles. There is a pressing demand for flexible textile-based microdevices capable of storing and supplying energy. In this work, it is demonstrated that laser ablation (LA) can be conveniently used to achieve patterned thin film electrodes with interdigitated configuration on TPU-coated cotton fabric to produce textile-based energy storage units. Namely, Ti3C2 MXene (MX) electrodes were patterned via LA and coated with a LiCl based UV-curable gel polymer electrolyte to produce a textile-based flexible symmetrical capacitor. It is also shown that the LA process should be carefully designed to prevent electrode degradation during the process itself. The capacitance of textile-based MX symmetrical capacitors (MX Sy-Cs) ranged from 11.7 mF cm^-2 to 0.53 mF cm^-2 depending on the scan rate. By galvanostatic cycling at 100 µA cm^-2, the average capacitance was 2.03 mF cm^-2 with the C/C₀ = 0.8 condition found after 9025 cycles. Moreover, an array of textile-based MX Sy-Cs is demonstrated to be compatible with low power textile energy storage applications.