ChemistryOpen最新文献

The extensive use of pharmaceutical compounds poses a growing threat to environmental and public health. Carbamazepine (CBZ) and sulfamethoxazole (SMX), widely used in veterinary and human medicine, are persistent pollutants often detected in water bodies. Their presence at trace levels can contribute to the development of antibiotic resistance. In this study, a novel electrochemical sensor based on manganese oxide nanoparticles (MnO₂NPs) modified screen-printed carbon electrode (SPCE) was fabricated for the detection of CBZ and SMX. The effects of pH, scan rate, and analyte concentration were systematically investigated. Under optimized conditions, the sensor exhibited excellent sensitivity with detection limits of 0.106 nanomolar (CBZ) and 0.082 nanomolar (SMX), respectively within a linear range of 0.97–5.82 nanomolar. The sensor showed outstanding selectivity and stability, and its effectiveness was confirmed by recovery tests in real wastewater samples, with values ranging from 95% to 110% (CBZ) and 90% to 105% (SMX), respectively. These findings demonstrate the practical potential of MnO₂NPs/SPCE-based sensors for monitoring emerging contaminants.

Interest in piperazine scaffolds continues to rise due to their broad relevance across anti-infective, anticancer, and neuroactive research. This review examines reports published from 2014 to 2024 and organizes current developments by therapeutic class, structural modification strategy, and computational assessment. Substitution patterns involving aryl, heterocyclic, and hybrid groups show consistent effects on target affinity, selectivity, and pharmacokinetic properties. Several series demonstrate strong activity in early biological evaluation, supported by docking and pharmacodynamic trends that highlight recurring structural motifs. Synthetic approaches, including N-functionalization, reductive routes, cross-coupling, CH activation, microwave-assisted reactions, and flow-based methods, provide diverse access to optimized derivatives. Combined interpretation of synthetic, biological, and computational results outlines reproducible structure–property relationships that guide piperazine-focused design. Future progress is expected to arise from hybrid scaffold engineering, improved strategies for central nervous system delivery, and the integration of predictive machine-learning methods into lead refinement.

The demand for novel, selective anticancer agents, driven by drug resistance and systemic toxicity of current treatments, underscores the importance of targeted drug discovery. Present research involved cytotoxic screening of a series of synthesized copper nanocatalyzed carbonyl-functionalized triazoles (3a–p), where 3i and 3j have shown highest selectivity index (SI) scores of 2.30 and 4.44, respectively. Computational validation of the lead compounds demonstrated specific interaction with BCL2-associated X protein (BAX) and BCL2, characterized by strong binding affinities ranging between −6.73 and −7.70 kcal/mol. Corresponding protein–ligand complexes demonstrated robust conformational stability throughout their 100 ns of molecular dynamics simulation. Subsequent in vitro validation using MCF-7 cells firmly corroborated the in silico findings, by revealing significant upregulation of BAX (p < 0.001) and downregulation of BCL2 (p < 0.001). Compound induced cellular stress, elevated the ROS-producing cell population up to 40%. Resulting cellular oxidative stress, rapidly depleted the glutathione reserves up to 50% (p < 0.001), consequently compromising the mitochondrial membrane potential leading to mitochondrial dysfunction. Furthermore, the compound induced S-phase cell cycle arrest (upto 51.5%), played a pivotal role in promoting apoptosis by activating DNA damage response pathways. In conclusion, this study has successfully identified two lead compounds (3i & 3j) that modulate multiple converging oncogenic pathways, providing compelling preclinical candidates for targeted management of breast cancer.

Synthetic vaccines represent a promising avenue in cancer immunotherapy by promoting targeted immune responses. Liposomal technologies have further advanced synthetic vaccinology by enabling the efficient delivery of tumor-associated carbohydrate antigens. Despite this progress, the toxicity and reproducibility of such platforms remain underexplored. In this preliminary study, we synthesized a series of neoglycolipids bearing the Thomsen–Nouveau (Tn) antigen using bio-orthogonal thiol–ene click chemistry. Here we present the results obtained using a set of neoglycolipids that were evaluated for their ability to self-assemble into liposomal vesicles and for in vitro cytotoxicity. The resulting neoglycolipids exhibited no detectable cytotoxicity and formed stable liposomal structures when formulated with palmitic acid and 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine via a freeze–thaw/extrusion process. This early-stage work presents a proof of concept for a tunable, liposomal-based synthetic vaccine platform.

This study introduces a new class of α-helical antimicrobial peptides designed to combat multidrug-resistant bacteria. The peptides were created using a structure-based approach guided by the main mechanical forces (MMFs) methodology, which promotes stable helical conformations by considering chemical interactions between amino acid side chains. Key features of the design of these peptides include: (1) amphipathic nature: hydrophobic and cationic residues are strategically positioned on opposite sides of the helix to disrupt bacterial membranes and (2) MMFs approach: enables precise control over the peptide's 3D structure through dihedral angle calculation. The peptides exhibited antimicrobial activity against various bacterial strains, including both Gram-positive and Gram-negative species, as well as a multidrug-resistant pathogen. This effect was particularly enhanced when coadministered with allomaltol, a chelating agent capable of sequestering essential metals (such as iron), thereby disrupting bacterial metabolism and providing a secondary mechanism of action. This work validates the MMFs methodology as an accurate prediction tool for peptide secondary structure, reproducing NMR-derived helical features of the HT2 peptide and enabling rational design of new analogs. Moreover, the covalent introduction of a chelating group markedly improved antimicrobial potency (MIC 18.75 μM vs. 300 μM), confirming the functional synergy between amphipathic helicity and metal-ion sequestration.

To promote the comprehensive utilization of renewable lignocellulosicbiomass, a practical technology for the nonenantioselective production of 3-carboxymuconolactone (3CML), a lignin-derived chiral building block, is presented. Although an engineered Pseudomonas putida strain with plasmids containing bacterial and fungal genes was previously used to convert lignin-derived aromatic compounds into optically pure 4S-3CML, using the enantiomeric pair 4S-3CML and 4R-3CML as polymer building blocks in appropriate blending ratios can be expected to afford novel materials such as polylactic acid with tunable physical properties for targeted applications. Therefore, in this study, P. putida was engineered to convert vanillic acid, the major aromatic compound derived from lignin, into 3-carboxy-cis,cis-muconate, which was then chemically converted into racemic 3CML under acidic conditions. Using a chiral high performance liquid chromatography–circulardichroism system, racemic 3CML was stereochemically characterized on the basis of the enantiomers. A one-pot process for the production of racemic 3CML was established by combining fed-batch fermentation with subsequent acidic treatment using a jar fermenter, affording 6.6 g/L 4S-3CML and 7.2 g/L 4R-3CML in a high yield of 93.1%. The developed process can be consistently performed at 28°C without requiring pressure or metal reagents and allows using a reduced volume of solvent, offering clear advantages for industrial applications.

In this work, we investigate the photophysical and DNA-binding characteristics of phenoxazine-based organic dyads comprising donor–acceptor configuration, with the goal of boosting their potential for biointeractive applications. The interaction of these dyes with calf thymus DNA was analyzed using UV spectroscopy, confirming their intercalative binding to DNA base pairs. A straightforward UV spectroscopic approach was developed to elucidate the binding mechanisms between DNA and the dyes. Furthermore, density functional theory (DFT) and time-dependent DFT calculations provided valuable insights into their electronic structures, optical parameters, and insights of frontier molecular orbitals. Molecular electrostatic potential simulations and mapping helped clarify the electron density distributions that are key for DNA interactions. Finally, molecular docking studies backed up these findings that the structural configuration of nucleic acids significantly influences the binding interactions of push–pull organic dyads, suggesting that these dyes could be promising for use in biological imaging and therapeutic applications.

The Front Cover illustrates the specific host/guest complex formation between the light-switchable noncanonical amino acid /p/-(phenylazo)-L-phenylalanine (Pap) in its low-energy /trans/-state and α-cyclodextrin (α-CD), which is elucidated by X-ray crystallographic analysis of super-folder green fluorescent protein (sfGFP) as carrier for the Pap side chain. Upon illumination with mild UV-A light, Pap switches to the /cis/-configuration and the complex dissociates, which can be utilized for the affinity purification of sfGFP(39Pap) on an α-CD affinity column. More information can be found in the Research Article by Arne Skerra and co-workers (DOI: 10.1002/open.202500471).

In this article, a new anionic surfactant was prepared through a one-pot reaction of stearoyl chloride and benzimidazole with aluminum chloride under reflux conditions. Its structure was confirmed by ¹H and ¹³C Nuclear magnetic resonance (NMR) analysis and Fourier transform infrared spectroscopy. The efficacy of the synthesized surfactant system was evaluated in the synthesis of 1,8-dioxodecahydroacridines through a three-component reaction involving aniline, 5,5-dimethylcyclohexan-1,3-dione, and aromatic aldehydes. It was demonstrated that with a 0.2 g amount of synthesized surfactant 1,3-distearoyl-1H-benzo[d]imidazolium chloride (DSBimCl), reaction rates could be significantly increased, and the yield in water as solvent without any co-catalyst reached 96%. Additionally, the method is ecofriendly, minimizing the use of harmful organic solvents and facilitating efficient catalytic processes that are not achievable with traditional organic solvents.

A robust, simple, and safe anodic treatment of an industrial wastewater is developed containing tetrabutylammonium (TBA) salts. The use of a quasidivided electrolysis cell set-up proves to be the key to success. Quasidivision enables the generation of oxidizing mediators without the necessity of an expensive and/or fragile membrane as separator. Screening experiments with significantly different current densities between anode and cathode reveal a higher efficiency compared to similar current densities at both electrodes. Furthermore, acidification of the wastewater prior to electrolysis improves the degradation efficiency by prevention of sulfurous electrode coatings (electrofouling). Under optimized conditions, the concentration of TBA cations is diminished to levels (<1 ppm) far below those required by environmental guidelines. 99% of the TBA species are depleted in total with a degradation rate around 1 mmol TBA bromide/100 min with an energy consumption of 2.5 kWh L^-1. The developed process is applicable to wastewater with a varying composition.