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关键词： 1,3,4-Oxadiazole   Antifungal activity   Antifungal mechanism   Oxime ether scaffold   Quinoline derivative   Toxicity  

摘要： The extensive use of traditional fungicides has led to increasing resistance among phytopathogenic fungi, necessitating the urgent development of novel, highly effective, and green antifungal agents. Here, a series of novel 8-methoxyquinoline oxime derivatives bearing 1,3,4-oxadiazole moieties X1–20 was synthesized through the active substructure splicing strategy. The results of antifungal activity screening indicated that compounds X4 and X7 exhibit broad-spectrum inhibitory activity against four species of phytopathogenic fungi. Notably, compound X7 had an EC₅₀ of 0.089 μmol/mL against Botrytis cinerea, comparable to the positive control Chlorothalonil. Moreover, X7 demonstrated potent in vivo preventive and therapeutic efficacy against B. cinerea, comparable to Chlorothalonil. Mechanistic studies revealed that X7 may interact with β-glucan in the cell wall of B. cinerea, thereby disrupting the normal physiological functions of the cell wall. Additionally, X7 damages the mycelial cell membranes, leading to electrolyte leakage and promoting the release of reactive oxygen species (ROS) to accelerate fungal death. Finally, X7 exhibited lower in vitro and in vivo toxicity than Chlorothalonil, indicating superior biosafety. These findings demonstrate that X7 holds potential for further development as a novel green fungicide.

关键词： Pyrazole derivatives   ADME   Antioxidant   Antimicrobial   DFT   Docking  

摘要：

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  A novel series of pyrazolo[1,5-a]pyrazine-based derivatives.
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  Antioxidant activity via DPPH assay.
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  Antibacterial evaluation against the Gram-positive and negative.
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  DFT, UV–vis. Prediction, FMOs, and bond dissociation energy carried out.
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  Molecular docking results corelated with antibacterial assessments.
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  ADMET profiling showed favorable drug-like properties.

关键词： Gamma radiation   Co-precipitation method   Mn1-xZnxFe2O4 spinel nanoparticles  

摘要：

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  EDX analysis is performed to evaluate the purity of the synthesized Mn_1-xZn_xFe₂O₄ samples by hydrothermal precipitation method.
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  Structure parameters confirmed the spinel structure before and after exposure to gamma radiation.
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  FTIR characteristic tetrahedral and octahedral bands of spinel ferrite with its force constant values.

摘要：

关键词： Hydrazone hybrids   Imidazo[2,1-b]thiazole   MetAP-2 modulation   Molecular dynamics   Neuroblastoma   PARP-1/COX-2 inhibitors  

摘要： In the present study, a series of novel imidazo[2,1-b]thiazole hydrazone hybrids bearing a 4-fluorophenyl moiety (4a–m) were designed and synthesized. Their structural characterization and purity analyses were performed using analytical and spectral methods (FT-IR, ¹H NMR, ¹³C NMR (APT), and elemental analysis). The cytotoxic properties of compounds 4a–m were evaluated against human neuroblastoma SH-SY5Y and HEK293 cells using MTT assays. Compound 4b was found to be the most promising derivative, with an IC₅₀ value of 2.96 μM against SH-SY5Y cells and an SI value of 16.9, indicating promising efficacy and selectivity. All compounds were also investigated for their enzyme inhibition activities against COX-1, COX-2, PARP-1, and MetAP-2. In terms of COX inhibition, compound 4d was the most potent COX-2 inhibitor with an inhibition rate of 75.8%. Additionally, compounds 4c, 4g, 4h, and 4i exhibited comparable PARP-1 inhibition to the standard olaparib in the range of 94.9–99.0%. Evaluation of MetAP-2 levels revealed that compound 4e markedly reduced enzyme levels in SH-SY5Y cells. To elucidate the structural basis of these activities at the atomic level, comprehensive molecular docking and 300 ns molecular dynamics (MD) simulations were conducted. Notably, MD trajectories unveiled a flawless (100% persistent) direct metal coordination between compound 4e and the catalytic Co²⁺ ion of MetAP-2, alongside highly stable, target-specific anchoring networks for the COX-2/4d and PARP-1/4i complexes. Furthermore, the in silico drug-likeness profiles of the compounds were assessed according to Lipinski's Rule of Five (RO5), revealing excellent oral absorption potentials. Overall, these findings highlight imidazo[2,1-<

关键词： U(VI) extraction   HKUST-1/g-C3N4   Simulated seawater   Capacitive deionization   Selective adsorption  

摘要：

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  HCN-56 was successfully synthesized for electrosorption via a green one-step synthesis method.
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  The maximum electrosorption capacity for U(VI) was up to 112.06 mg·g⁻¹ at 1.2 V and pH 4.0.
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  HCN-56 exhibits high stability and recyclability.
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  In simulated seawater, HCN-56 achieved a U(VI) removal efficiency of 98.10%.

关键词： CNG vehicle exhaust   Lean methane combustion reaction   Oxygen-vacancy   Pd−Cu@SiO2 core–shell structure   Stability  

摘要： The low concentration of methane emitted by lean-burn compressed natural gas vehicles is 20 times more potent than CO₂ as a greenhouse gas and must be catalytically removed urgently. Herein, the well-defined Pd_1-xCu_xO_δ@SiO₂ (x = 0, 0.1, 0.2, 0.5, 0.8) core–shell structures were constructed through the reverse microemulsion method, and subsequently deposited onto the Al₂O₃ support to yield the Pd_1-xCu_xO_δ@SiO₂/Al₂O₃ catalyst. Catalytic evaluation revealed that the introduction of non-noble Cu not only cut the Pd loading by almost half but also delivered a slightly higher reaction rate than the pristine Pd counterpart (Pd_0.5Cu_0.5O_δ@SiO₂/Al₂O₃: 0.0038 mol_CH4∙g_Pd^-1∙s⁻¹ vs. PdO@SiO₂/Al₂O₃: 0.0033 mol_CH4∙g_Pd^-1∙s⁻¹). Systematic characterizations revealed that the metals existed as PdO–CuO solid solution within the SiO₂ shell, wherein PdO was entirely encapsulated while a fraction of CuO resided in the shallow subsurface or on the surface, yielding a detectable signal. Moreover, the oxygen-vacancy concentration increased with the Cu content, leading to a consequent enhancement in methane oxidation activity and stability. In situ diffuse reflectance infrared Fourier transform spectroscopy exhibited that the lean methane combustion reaction followed the Langmuir-Hinshelwood mechanism. By reducing noble-metal usage without sacrificing performance, this work provides vital theoretical guidance for developing catalysts for the high-efficiency purification of CH₄ in CNG vehicle exhaust.

关键词： 3D-QSAR   4,5-dihydroisoxazole   Cell cycle arrest   ERα   Indole   Inhibition   MD simulations  

摘要： Estrogen receptor alpha (ERα) overexpression is the primary dominant factor responsible for breast cancer (BC) development. Despite survival success, clinical use of anti-estrogenic agents is hindered by endometrial risk, thromboembolic complications, and rising drug resistance. Therefore, novel, more potent ERα-targeted agents are essential to reduce the BC burden. A series of 21 5-(1-benzyl-1H-indol-3-yl)-3-phenyl-4,5-dihydroisoxazole hybrids were designed, synthesized, and evaluated in vitro on ERα-predominant and triple-negative cells. The structural and biological novelty of the designed backbone was confirmed through searches of the SciFinder and PubChem databases. Hybrids 19 (MCF-7, IC₅₀ = 13.1 ± 0.0711 μM), 20 (T-47D, IC₅₀ = 9.666 ± 0.059 μM), and 21 (T-47D, IC₅₀ = 13.19 ± 0.0416 μM) were identified as promising candidates against ER+ BC. Compounds 19 and 21 underscored significant human ERα inhibition in contrast to tamoxifen and bazedoxifene. In the cytotoxicity study, compound 21 exhibited a selectivity index higher than bazedoxifene, 12.4-fold in T-47D, and 4.4-fold in MCF-7, indicating low healthy cell toxicity. Compounds 19, 20, and 21 demonstrated cell cycle arrest predominantly at the G0/G1 checkpoint to induce apoptosis. Compound 21 was observed with the highest early and total apoptotic effect. In addition, MD simulations confirmed stable ERα binding for compounds 19 and 21 with low average RMSD and RMSF values, while compound 20 formed the most compact complex. Moreover, pharmacokinetics and DFT analysis ensured drug-likeness and bio-feasibility of promising molecules. Finally, based on interaction-analysis, bio-assay findings, and 3D-QSAR mapping, an overall structure-activity co

关键词： 4O2 catalyst   sub>4Zr31   DRM   Ni   Oxygen vacancy   Photothermal catalysis  

摘要： Dry reforming of methane (DRM) is a pivotal technology in the carbon cycle field. It can co-convert CH₄ and CO₂ into syngas, achieving the resource utilization of greenhouse gases and providing an innovative solution for mitigating the climate crisis. Based on prior research on Ce_1-xZr_xO₂ catalysts, the present study constructs a model featuring Ni clusters supported on the Ce_1/4Zr_3/4O₂(111) surface with the introduction of oxygen vacancies. By integrating density functional theory (DFT) calculations, we explore the enhancement effect of oxygen vacancies and their synergy with photothermal conditions on the DRM reaction mechanism. The results show that oxygen vacancies optimize the charge distribution and serve as key active sites for improving catalytic performance. In the reaction pathway, CH species react through an oxygen-assisted dehydrogenation route, effectively suppressing carbon deposition. By applying an external electric field to simulate the photo-generated carrier effect, it is found that the field can drive the directional migration of electrons from the support to the active metal Ni, generating a synergistic enhancement effect with the electron supply from oxygen vacancies. This synergy significantly optimizes the adsorption configurations and transition state energies of reaction intermediates. The current study reveals, at the atomic scale, the mechanism by which the synergy between oxygen vacancies and photothermal conditions enhances DRM efficiency, providing a basis for designing catalysts.

关键词： Carbon dioxide   Supercritical   Detector cooling   Heat transfer   Pressure drop   Experimental  

摘要： Supercritical CO${}_2$ (sCO${}_2$) is of high interest for compact cooling applications, yet local heat transfer data in millimetric scale horizontal tubes under electronics-relevant conditions remain scarce. This work reports local heat transfer coefficients, pressure drops and temperature-inlet-to-outlet values for CO${}_2$ at inlet pressures from 7.5 to 8.5 MPa flowing in a $1\mathrm{mm}$ horizontal stainless-steel tube with $G=2130$ kg m⁻² s⁻¹ ($\dot{m}\approx 1.8$ g s⁻¹) and uniform Joule heating over $L_h=0.903$ m at $q=$