Yazar "Özdemir, Namık" seçeneğine göre listele

Listeleniyor 1 - 2 / 2
  • Küçük Resim
    Öğe
    DFT Studies and Crystal Structure of Synthesized 1,3-bis(2- thiophenylmethyl)-4,5-dihydroimidazolidinium hexafluorophosphate Salt
    (2017) Akkoç, Senem; Türktekin Çelikesir, Sevim; Gök, Yetkin; Sevtap Çağlar, Yavuz; Akkurt, Mehmet; Özdemir, Namık
    Abstract: The synthesized compound 5, (C13H15N2S2)[PF6], was fully characterized with Xray diffraction method. In this compound, the asymmetric unit contains a 1,3-(2thiophenylmethyl)-4,5-dihydroimidazolidinium cation and a hexafluorophosphate anion. Due to an 180° rotation about the thiophene-CH2 bonds, the thiophene rings in the cation are disordered [site-occupancy factors = 0.903(4)/0.097(4) and 0.837(5)/0.163(5), respectively]. The short C--N bond lengths [1.303(4) and 1.287(4) Å] in the imidazolidine ring display partial electron delocalization within the N--C--N fragment. Anion and cations are connected through intermolecular C--H...F hydrogen bonds and three ?-? stacking interactions [centroid-centroid distances = 3.890(3), 3.852(5) and 3.816(7) Å] between the thiophene rings of the adjacent cations, forming layers parallel to (011). Furthermore, we studied theoretical studies of this compound, too. Geometry optimization was carried out in gas phase by Density Functional Theory (DFT) method with B3LYP applying 6-311++G**basis set. The obtained results from experimental and theoretical structural properties of compound 5 had been compared to each other.
  • Küçük Resim
    Öğe
    Functionalized imidazolium and benzimidazolium salts as paraoxonase 1 inhibitors synthesis characterization and molecular docking studies
    (Bioorganic & Medicinal Chemistry, 2016) Karataş, Mert Olgun; Uslu, Harun; Alıcı, Bülent; Gökçe, Başak; Gençer, Nahit; Arslan, Oktay; Arslan, Nahide Burcu; Özdemir, Namık
    Paraoxonase (PON) is a key enzyme in metabolism of living organisms and decreased activity of PON1 was acknowledged as a risk for atherosclerosis and organophosphate toxicity. The present study describes the synthesis, characterization, PON1 inhibitory properties and molecular docking studies of functionalized imidazolium and benzimidazolium salts (1a–5g). The structures of all compounds were elucidated by IR, NMR, elemental analysis and structures of compounds 2b and 2c were characterized by single-crystal X-ray diffraction. Compound 1c, a coumarin substituted imidazolium salt showed the best inhibitory effect on the activity of PON1 with good IC50 value (6.37 lM). Kinetic investigation was evaluated for this compound and results showed that this compound is competitive inhibitor of PON1 with Ki value of 2.39 lM. Molecular docking studies were also performed for most active compound 1c and one of least active compound 2c in order to determine the probable binding model into active site of PON1 and validation of the experimental results.