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Approximately 1,3-Dipolar cycloaddition of imidazolidine derivatives containing exocyclic double bonds is a convenient method of creating spiro-conjugated molecules with promising anticancer activity. In this work, the derivatives of parabanic acid (2-thioxoimidazolidine-4,5-diones and 5-aryliminoimidazolidine-2,4-diones) were first investigated as dipolarophiles in the reactions with nitrile imines. The generation of nitrile imines was carried out either by the addition of tertiary amine to hydrazonoyl chlorides «drop by drop» or using the recently proposed diffusion mixing technique, which led to ~5-15% increases in target compound yields. It was found that the addition of nitrile imines to C=S or C=N exocyclic double bonds led to 1,2,4-thiazolines or triazolines and occurred regioselectively in accordance with the ratio of FMO coefficients of reactants. The yield of the resulting spiro-compound depended on the presence of alkyl substituents in the nitrile imine structure and was significantly decreased in reactions with imines with strong electron donor or electron-withdrawing groups. Some of the obtained compounds showed reasonable in vitro cytotoxicity. IC50 values were calculated for HCT116 (colon cancer) cells using the MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) test.
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http://dx.doi.org/10.3390/ijms25010018 | DOI Listing |
Phys Chem Chem Phys
September 2025
Computational Inorganic Chemistry Group, Department of Chemistry, Indian Institute of Technology Hyderabad, Kandi, Sangareddy, Telangana 502284, India.
Over the past few years, alkali and alkaline earth metals have emerged as alternative catalysts to transition metal organometallics to catalyze the hydroboration of unsaturated compounds. A highly selective and cost-effective lithium-catalyzed method for the synthesis of an organoborane has been established based on the addition of a B-H bond to an unsaturated bond (polarized or unpolarized) using pinacolborane (HBPin). In the present work, the neosilyllithium-catalyzed hydroboration of nitriles, aldehydes, and esters has been investigated using high-level DLPNO-CCSD(T) calculations to unravel the mechanistic pathways and substrate-dependent reactivity.
View Article and Find Full Text PDFJ Phys Chem A
August 2025
College of Resources and Environmental Engineering, Inner Mongolia University of Technology, Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry Simulation, Hohhot 010051, P. R. China.
This study employs density functional theory to investigate the mechanisms underlying Ru-H-catalyzed aerobic amine oxidation, which results in the formation of homocoupled imines and nitriles, focusing on the effects of the ligands on the catalytic efficiency and selectivity. The energy span and catalytic turnover frequency across the catalytic cycle are analyzed, revealing that nitrile formation is energetically favored. For homocoupled imine formation, the two mechanistic pathways, i.
View Article and Find Full Text PDFJ Org Chem
August 2025
School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, Queensland 4072, Australia.
Photolysis of 3-phenyl- and 3-(3-pyridyl)-sydnones in Ar matrices is known to furnish Earl's bicyclic lactone (bicyclo[2.1.0]oxadiazolone) followed by the elimination of CO and the formation of carbodiimides .
View Article and Find Full Text PDFDalton Trans
September 2025
School of Chemistry, Indian Institute of Science Education and Research Thiruvananthapuram, Vithura, Thiruvananthapuram 695551, India.
In recent years, active efforts to assess similarities and differences in the reactivity of isostructural magnesium and zinc complexes have witnessed reasonable growth. The advancements in their chemistry concerning catalytic reduction of compounds like olefins, imines, nitriles, carbonyls and CO, alkene isomerisation as well as hydrogen uptake and release have garnered attention. The unique characteristics of Mg and Zn stem from their similarities at the molecular level but differences in electrophilicity after complexation.
View Article and Find Full Text PDFPhotoactivatable fluorophores enable selective fluorescence activation within a defined region of interest at a precisely controlled time point. This high degree of spatiotemporal control over fluorescence emission facilitates advanced imaging modalities and super-resolution microscopy techniques, allowing real-time monitoring of dynamic processes and nanoscale visualization of structural features. The development of photocage groups is the general and most popular strategy for designing photoactivatable fluorophores.
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