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    Öğe
    A theoretical insight for solvent effect on myoglobin assay of W(CO)4L2 type novel complexes with DFT/TDDFT
    (Elsevier Science Bv, 2016) Ustun, Elvan; Demir, Serpil; Coskun, Feyzullah; Kaloglu, Murat; Sahin, Onur; Buyukgungor, Orhan; Ozdemir, Ismail
    Novel tetracarbonyl complexes of type W(CO)(4)L-2 (L: 4-chlorobenzylimidazoline; 4-methylbenzylimidazoline; 3,5-dimethylbenzylimidazoline; 2,4,6-trimethylbenzylimidazoline; 2,3,5,6-tetramethylbenzylimidazoline) were synthesized. Then newly synthesized novel compounds were characterized by IR, H-1 NMR, C-13 NMR and LC-MS. The characterizations of two of the complexes have also been confirmed with single crystal X-Ray diffraction and OFT optimization results of these complexes have been compared with single crystal results. We have investigated the solvent effect on the structure and metal-to-ligand charge transfer (MLCT) transitions with OFT/TDDFT calculations with ORCA package program with BP86 functional. (C) 2016 Elsevier B.V. All rights reserved.
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    Öğe
    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.