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    Synthesis, Characterization, Crystal Structure, and BSA-Binding Properties with the Presence of Ca2+, Mg2+, and Zn2+ Ions by N(7)-Substituted Theophyllines
    (Wiley-V C H Verlag Gmbh, 2025) Dusunceli, Serpil Demir; Kaloglu, Murat; Sahin, Onur; Ustun, Elvan
    Theophylline (1,3-dimethylxanthine) contains a fused imidazole-pyrimidine ring system with conjugated double bonds. It is a naturally occurring alkaloid that belonging to the xanthine family. Various substituted theophylline derivatives widely known as biologically active scaffolds. In this work, the N(7)-substituted theophylline compounds were synthesized and characterized by 13C-NMR, 1H NMR, elemental analysis, and FT-IR spectroscopy. The crystal structure of 1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione, 1b, was determined by single crystal X-ray diffraction analysis. The interactions of substituted theophylline type molecules with BSA were analyzed by the Stern-Volmer method and Stern-Volmer constants, rate constants, binding numbers, and binding constants of each molecule were determined. In addition, the interaction of BSA with the presence of Ca2+, Mg2+, and Zn2+ ions were investigated, and it was determined that the addition of metal ions decreased the binding values for all molecules except 1b. The details of the bindings detected for this study were also examined by the molecular docking method. The interactions of the N(7)-substituted theophylline compounds with DNA were analyzed by Benesi-Hildebrand method. The molecular docking method has also been used for the interactions of molecules against DNA.
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    Öğe
    Well-defined palladium N-heterocyclic carbene complexes bearing CF3 moiety: Synthesis, characterization, crystal structure, direct C4-arylation of 3,5-dimethylisoxazole and antioxidant activity
    (Elsevier Science Sa, 2026) Kalcik, Aysegul; Kaloglu, Nazan; Keser, Serhat; Sahin, Zarife Sibel; Dusunceli, Serpil Demir
    A series of palladium N-heterocyclic carbene (NHC) complexes including trans-[Pd(NHC)Br2L] (L = C5H5N, 3-ClC5H4N, and N-methylimidazole) and [Pd(NHC)2Br2] have been prepared from {1-(benzyl)-3-(3,5-(bis(tri-fluoromethyl)benzyl)benzimidazolium bromide}. The structures of these new compounds were confirmed by NMR, FT-IR, and elemental analyses. The crystal structures of the dibromo-[1-(benzyl)-3-(3,5-(bis(tri-fluoromethyl)benzyl)benzimidazole-2-ylidene]-(pyridine)-palladium(II) and dibromo-[1-(benzyl)-3-(3,5-(bis (trifluoromethyl)benzyl)benzimidazole-2-ylidene]-(N-methylimidazole)-palladium(II) were determined by single-crystal X-ray diffraction. Palladium complexes were developed as efficient pre-catalysts for direct C4-arylation of 3,5-dimethylisoxazole and aryl bromides. Biological efficiency of trans-[Pd(NHC)Br2L]was evaluated by antioxidant activities like ABTS, OH and DPPH radical scavenging activity assays.