Novel Mononuclear Cu(II), Ni(II), and Co(II) Complexes of Coumarinyl‐Pyrazolyl‐Thiazole Thiosemicarbazone: Synthesis, Characterization, and Biological Evaluation

Applied Organometallic Chemistry, Год журнала: 2024, Номер 39(1)

Опубликована: Дек. 15, 2024

ABSTRACT Cu(II), Ni(II), and Co(II) acetates reacted with a thiosemicarbazone ligand (CPPTSC; HL) to produce novel solid complexes the general formula [M(L)(H 2 O) m ]· n H O, = or nil, 1 M Co(II). Several analytical spectroscopic techniques have been efficiently used characterize synthesized chelates. The investigated CPPTSC functions as monoanionic tridentate in all Measurements of molar conductivity showed that chelates behaved non‐electrolytic manner. In contrast nickel‐CPPTSC cobalt‐CPPTSC complexes, which tetrahedral geometries, copper‐CPPTSC complex distorted octahedral geometry. thermal decomposition behaviors were examined using TG. To assess molecular structural characteristics its density functional theory (DFT) was applied at B3LYP/6‐311G(d,p) LanL2dz levels. antiproliferative properties against two human cancer cell lines, HepG‐2 (hepatic) MCF‐7 (breast), evaluated. Cu‐CPPTSC Ni‐CPPTSC displayed superior IC 50 values compared doxorubicin, suggesting potentially improved therapeutic index. bioactive markedly increased late apoptosis studied tumor cells. great cycle arrest G2 phase moderate S phase. discovered then subjected docking experiment good interactions CDK‐2 receptor.

Язык: Английский

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High Nonlinear Optical Performance of p-Tert-Butylthiacalix arene Derivatives: Synthesis, Characterization, and Theoretical Validation

Optical Materials, Год журнала: 2025, Номер unknown, С. 116642 - 116642

Опубликована: Янв. 1, 2025

Язык: Английский

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Corrosion Inhibition Effect of 2‐([(1E)‐(2‐hydroxyphenyl)methylene]amino) Benzoic Acid on Nickel in Sulfuric Acid: Electrochemical, Charge‐Discharge and Computational Studies

ChemElectroChem, Год журнала: 2025, Номер unknown

Опубликована: Янв. 10, 2025

Abstract Ni‐based alloys have excellent corrosion resistance and are widely used in the petrochemical industry. In this study, effect of sulfuric acid on Ni was analyzed by electrochemical tests theoretical studies absence presence 2‐([(1E)‐(2‐hydroxyphenyl)methylene]amino)benzoic (H2 L). Sulfuric acid's corrosive effect, notably fertilizer production, poses challenges for materials like nickel storage transport. Discussion which is frequently to handle given paper. The behavior (Ni) metal inhibitory (H 2 L) were investigated using a combination computational approaches. 0.5 M served as medium. H L evaluated Tafel plots impedance spectroscopy. Results show gradual decrease current density ( I corr. ) over time, accompanied an increase inhibition efficiency, attributed rising additive concentrations. maximum efficiency η =97.8 %) achieved at 1×10 −5 concentration 25 °C. predominantly affects anodic reaction compared cathodic reduces NiO formation electrode surfaces. Increasing solution temperature enhances indicating chemisorption following Langmuir model, supported Scanning electron microscopy (SEM) analysis confirms that H2 inclusion significantly resistance. Charge‐discharge processes studied SO 4 containing various dosages applied distinct densities. It interesting note both discharging time specific capacitance rises with raising each dosage . most enhancements obtained additive, (0.391 mAh 90 mA cm −2 ). Also, improved power energy features additive. Theoretical Density Functional Theory (DFT) reveal possesses low ΔE gap , facilitating chemical adsorption during process, underlining innovative nature strategy. Furthermore, L−Ni interaction effectively simulated DFT/B3LYP/6‐311+G**, providing valuable insights into compound's capabilities.

Язык: Английский

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Design, synthesis, molecular docking, DFT analysis, dynamics simulation and cytotoxicity evaluation of coumarin derivatives as acetylcholinesterase (AChE) inhibitors against alzheimer's disease

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141436 - 141436

Опубликована: Янв. 1, 2025

Язык: Английский

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Virtual screening and binding mechanism of allosteric inhibitors based on SHP2E76A

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141429 - 141429

Опубликована: Янв. 1, 2025

Язык: Английский

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