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关键词： Antimicrobial activity   Antioxidant activity   Cyclic voltammetry   DNA binding   Ferrocenes   Hydrodynamic linear sweep voltammetry  

摘要： A series of fourteen N-(1-ferrocenyl-2-(methylthio)ethyl)anilines was prepared using a simple synthetic route. Their antimicrobial activities were evaluated by assays against seven bacterial and five fungal strains. Seven derivatives displayed moderate antibacterial activity, while two compounds exhibited the most notable antifungal effects against Aspergillus brasiliensis and Trichoderma harzianum, with minimum inhibitory concentration (MIC) of 1.20 mM. The antioxidant potential was evaluated using DPPH^• and ABTS^•+ radical scavenging assays. Compound 5b exhibited the strongest activity in the DPPH^• assay, with an IC₅₀ value of 55.99 μM, which was significantly higher than that of the reference standard ascorbic acid (IC₅₀ = 168.58 μM). Pronounced activity in neutralizing ABTS^•+ radicals was a dominant feature of nearly the entire series, with IC₅₀ values for most compounds below the lowest tested concentration. The presence of the ferrocene moiety enabled DNA binding studies using cyclic voltammetry (CV) and hydrodynamic linear sweep voltammetry (HLSV). CV investigations indicated different diffusion coefficient values for the derivatives in the absence and presence of DNA, suggesting the formation of aggregates between the synthesized derivatives and DNA. The interactions were confirmed by HLSV, which proved to be an easily performed and effective electrochemical technique. Molecular docking was used to characterize the interaction of the synthesized ferrocene-containing compounds with DNA, and calculations indicate groove binding as the dominant form of interaction. Since antioxidant properties and protein tyrosine kinase (PTK) inhibition are closely connected, the synthesized compounds were also docked into the active site of beta protein tyrosine kinase to explore their inhibition potential. The results indicate three derivatives with relativ

关键词： 1,3,4-thiadiazole   Anticancer   CDK9   s-triazine   Selectivity index  

摘要： Heterocyclic scaffolds, particularly 1,3,4-thiadiazole and s-triazine cores, are increasingly recognized as privileged motifs in anticancer drug discovery, attributable to their broad-spectrum pharmacological activities and favorable physicochemical characteristics that support drug-likeness and target engagement. This study evaluates the biological potential of a previously reported series of 1,3,4-thiadiazole-s-triazine hybrids across a panel of human cancer models, focusing on their cytotoxic efficacy and tumor selectivity. In vitro screening identified compounds 4, 9, 11, and 14 as the most active hybrids, exhibiting micromolar cytotoxicity, particularly against triple-negative breast cancer (MDA-MB-231) cells. Among them, compound 11 showed the most potent and broad-spectrum activity (IC₅₀ = 1.93–4.73 μM), approaching that of doxorubicin; however, its comparable toxicity toward HaCaT cells indicated limited selectivity. In contrast, compounds 4, 9, and 14 demonstrated favorable therapeutic indices. Notably, compound 4 achieved a remarkable selectivity index (SI = 90.41), substantially outperforming doxorubicin (SI < 0.5). Compound 9 exhibited potent and relatively selective activity, particularly against MDA-MB-231 cells (IC₅₀ = 4.92 μM, SI > 26), while showing markedly reduced toxicity toward normal keratinocytes. Similarly, compound 14 displayed selective inhibition of MDA-MB-231 cells with minimal cytotoxicity to HaCaT cells. Taken together, these hybrids, especially compounds 4 and 9, demonstrated promising anticancer activity with improved cancer selectivity, supporting their potential for further mechanistic and preclinical investigation. Structure-activity relationship (SAR) analysis scientifically substantiated that the integration

关键词： Pyrazolo[1,5-a]pyridine   Structural characterization   X-ray diffraction analysis   DFT calculations  

摘要：

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  Compound 1 was synthesized for the first time and calculated for its optimized structures by DFT.
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  The structure optimized by a DFT method was compared with the X-ray structure.
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  Vibrational frequencies and Hirshfeld surface of compound 1 were analyzed.
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  Benchmarking of theoretical calculations against experimental ¹³C NMR parameters.
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  The proliferation activities of compound 1 against MOLM-13 and HL-60 cells were evaluated.

关键词： Rheumatoid arthritis   Zhiwang decoction   Inflammatory response   Macrophage polarization   PI3K/AKT pathway  

摘要： Zhiwang Decoction (ZWD) is a classical traditional Chinese medicine formulation with documented efficacy in alleviating the clinical manifestations of RA, yet its precise molecular mechanisms are not fully defined.

关键词： 1,6-HDO   Cu+-Ov-Ce3+interface   Dehydrogenative lactonization   Mechanismresearch   ε-CL  

摘要： ε-Caprolactone (ε-CL) is a key monomer for biodegradable polyesters, but its green synthesis remains challenging. Rational design of interfacial active sites to promote α‑H abstraction, intermediate cyclization, and stabilizing Cu(I) species is significant for the formation of ε-CL in Cu‑based catalysts. In this work, a series of catalysts with stable Cu⁺-O_v-Ce³⁺ hetero‑interfacial structures, which are confirmed by XPS spectra, Raman spectra, and XAFS spectra, are designed for the dehydrogenative lactonization of 1,6‑hexanediol (1,6-HDO). As confirmed by experimental and spectroscopic data, the catalytically critical Cu⁺-O_v-Ce³⁺ hetero‑interface, not Lewis‑base or isolated Cu sites, enables 1,6‑HDO dehydrogenative lactonization, a role for which density functional theory (DFT) calculations elucidate its dual function in promoting adsorption/activation and mapping the pathway, thereby allowing the α‑H abstraction to be identified by combined DFT and kinetic modeling as the rate‑determining surface step. Under optimal reaction conditions, the maximum conversion of 1,6‑HDO reaches 76.23%, with ε-CL selectivity of 59.30%. This insight into the active center for diol dehydrogenative lactonization provides new perspectives for the design of high‑performance catalysts.

关键词： Atherosclerosis   Danshen Decoction   Neovascularization   Piezo1   Plaque stability  

摘要： Pathologically immature intraplaque neovessels lacking pericyte coverage and structural stability contribute to plaque rupture. Piezo1 activation impairs neovessel maturation by disrupting Ang-1-mediated endothelial–pericyte interactions, weakening neovessel integrity. Danshen decoction (DSD) is a clinically established traditional Chinese medicine formula for atherosclerosis treatment. This study investigates DSD's therapeutic mechanism in promoting neovascular maturation via Piezo1 inhibition.

关键词： Co1−xNix alloy films   Density of states   Gilbert damping parameter  

摘要： Using time-resolved magneto-optical Kerr effect measurements, we systematically investigated the dependence of the intrinsic Gilbert damping parameter (α₀) on the electron occupancy near the Fermi level in Co_1−xNi_x alloy films. By adjusting the Co/Ni concentration ratio, we achieved continuous tuning of the density of states. The experimental results showed that the magnetic damping parameter remained relatively constant for x ≤ 0.65; however, when x > 0.65, it increased significantly. This change in the Gilbert damping parameter was clearly correlated with the density of states near the Fermi level, providing an effective method for adjusting the magnetic damping parameter continuously. Our study underscores the critical role of electron occupancy near the Fermi level in regulating the magnetic damping parameters of 3d transition metal alloys, offering new insights into controlling energy dissipation and optimizing performance in spintronic devices.

关键词： Dihydro-oxatriazine   Oxathiatriazine   Oxatriazaphosphinine   Density functional theory (DFT)   Molecular docking   Potential cholinesterase inhibitors  

摘要： A novel series of oxatriazine derivatives, heterocyclic molecules incorporating heteroatoms (N-O-Y, where Y = C, P, S were synthesized and characterized for the first time starting from N3-hydroxy-N1-tosylpropioamidrazone. Upon reaction with various electrophiles, this precursor afforded dihydro-oxatriazine, dihydro-oxathiatriazine, and dihydro-oxatriazaphosphinine derivatives under mild conditions with good yields. Conventional spectroscopic techniques, including 1H and 13C NMR as well as IR analysis, were not sufficient to unambiguously determine the structures of products obtained from reactions with P,P-dichloro(N,N-dimethylamino)phosphine, phosgene, and thiophosgene. To address this limitation, a theoretical study was performed to discriminate between possible structural outcomes, with particular attention to the roles of the NH and OH functional groups in the cyclization process. Density functional theory (DFT) calculations were carried out to elucidate the preferred cyclization pathway. Relative energy evaluations, Boltzmann population analysis, and comparison between experimental and calculated FT-IR spectra supported the preferential formation of a sixmembered oxatriazine ring via nucleophilic attack of the hydroxyl group. Furthermore, molecular docking simulations were performed to investigate the potential interactions of the synthesized compounds with acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE enzymes associated with Alzheimer's disease. The results suggested favorable binding interactions within both catalytic and peripheral sites. However, these findings remain predictive and are based solely on in silico analysis, requiring further experimental validation. Overall, this study expands the synthetic scope of N3-hydroxy-N1-tosylpropioamidrazone chemistry and provides computational insights that may support future investigations in medicinal chemistry.

关键词： Type 1 diabetes   Diabetic kidney disease   Diabetic nephropathy  

摘要：

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  Diabetic kidney disease is a complication of inadequately controlled diabetes of any type.
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  The current diagnostics for DKD has limitations, so it seems reasonable to look for new promising DKD predictors.
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  The proteins α-KL, LIF, C4b, KIM-1 and NGAL have a well-established position as markers of renal dysfunctions.