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ZENGİN KURT, BELMA

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ZENGİN KURT
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Author: Kurt, BELMA × Author: Atalay, Yusuf ×

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    Two New Co(II) Complexes of Picolinate: Synthesis, Crystal Structure, Spectral Characterization, -Glucosidase nhibition and TD/DFT Study
    (2019-07-01) Alturk, Suemeyye; Avci, Davut; Kurt, BELMA; Tamer, Omer; Basoglu, Adil; Sonmez, Fatih; Atalay, Yusuf; Dege, Necmi; ZENGİN KURT, BELMA
    Co(II) complexes of 2-picolinic acid (picH) and 6-methylpyridine-2-carboxylic acid (6-MepicH) {[Co(pic)(2)2H(2)O], (1), [Co(6-Mepic)(pic)2H(2)O], (2)} were obtained and their structural and spectroscopic properties were investigated by XRD, FT-IR and UV-Vis spectroscopic techniques. The measurement of -glucosidase inhibition of the synthesized complex 2 was fulfilled by IC50 values. In order to provide further explanations about the electronic spectral properties, TD-DFT calculations in ethanol solvent and gas phase were carried out. HSEh1PBE/6-311G(d,p) level has been used to calculate the nonlinear optics (NLO) parameters and frontier molecular orbital (FMO) energies. The experimental refractive indexes and optical band gap energies for the Co(II) complexes have been obtained using FT-IR and UV-Vis spectra, respectively. Lastly, the molecular docking study of Co(II) complexes was carried out in order to demonstrate interactions between the synthesized complexes and target protein (the template structure S. cerevisiae isomaltase).
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    Three novel Cu(II), Cd(II) and Cr(III) complexes of 6-Methylpyridine-2-carboxylic acid with thiocyanate: Synthesis, crystal structures, DFT calculations, molecular docking and alpha-Glucosidase inhibition studies
    (2018-12-13) Avci, Davut; Alturk, Sumeyye; Sonmez, Fatih; Tamer, Omer; Basoglu, Adil; Atalay, Yusuf; Kurt, BELMA; Dege, Necmi; ZENGİN KURT, BELMA
    Novel complexes of 6-methylpyridine-2-carboxylic acid and thiocyanate ([Cu(NCS)(6-mpa)(2)], (1); [Cd(NCS)(6-mpa)](n), (2); [Cr(NCS)(6-mpa)(2)center dot H2O], (3)} were synthesized, and their structures were characterized by XRD analysis, FT-IR and UV-Vis spectroscopic techniques. The inhibitory activities of the synthesized complexes (1-3) on alpha-glucosidase were determined by using genistein reference compound. Furthermore, the optimized geometry and vibrational harmonic frequencies for the complexes 1-3 were obtained by DFT/HSEh1PBE/6-311G(d,p)/LanL2DZ level. Electronic spectral properties were examined by using TD-DFT/FISEh1PBE/6-311G(d,p)/LanL2DZ level with CPCM model. Additionally, major contributions to the electronic transitions were determined via Swizard program. The refractive index, linear optical and non-nonlinear optical parameters of the complexes 1-3 were investigated at HSEh1PBE/6 -311G(d,p) level. The docking studies of the complexes 1-3 to the binding site of the target protein (the template structure S. cerevisiae isomaltase are fulfilled. Lastly, natural bond orbital analysis was used to investigate inter- and intra-molecular bonding and interaction among bonds. (C) 2018 Elsevier Ltd. All rights reserved.
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    Synthesis, DFT calculations and molecular docking study of mixed ligand metal complexes containing 4,4′-dimethyl-2,2′-bipyridyl as α-glucosidase inhibitors
    (2020-04-05T00:00:00Z) Avcı, Davut; Altürk, Sümeyye; Sönmez, Fatih; Tamer, Ömer; Başoğlu, Adil; Atalay, Yusuf; Kurt, BELMA; ZENGİN KURT, BELMA
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    Synthesis, spectral properties, in vitro α-glucosidase inhibitory activity and quantum chemical calculations of novel mixed-ligand M(II) complexes containing 1,10-phenanthroline
    (2020-04-01T00:00:00Z) Avcı, Davut; Altürk, Sümeyye; Sönmez, Fatih; Tamer, Ömer; Başoğlu, Adil; Atalay, Yusuf; Kurt, BELMA; Dege, Necmi; ZENGİN KURT, BELMA
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    Synthesis, spectral properties, α-glucosidase inhibition, second-order and third-order NLO parameters and DFT calculations of Cr(III) and V(IV) complexes of 3-methylpicolinic acid
    (2020-11-15T00:00:00Z) Avcı, Davut; Altürk, Sümeyye; Sönmez, Fatih; Tamer, Ömer; Başoğlu, Adil; Atalay, Yusuf; Kurt, BELMA; Dege, Necmi; ZENGİN KURT, BELMA
    The Cr(III) and V(IV) complexes of 3-methylpicolinic acid (3-mpaH) were synthesized. The XRD and LC-MS/MS were performed to determine experimental geometric structure of the synthesized complexes. Their experimental spectral analyses were carried out by FT-IR and UV-Vis spectra. Their alpha-glucosidase activities were also evaluated. The synthesized Cr(III) and V(IV) complexes exhibited alpha-glucosidase inhibitory activity with the IC50 values of >600 mu M. Furthermore, the optimal molecular structure geometries, vibrational frequencies, electronic spectral properties, refractive index, band gap, second- and third-order nonlinear optical (NLO) parameters of these complexes were obtained by using DFT/HSEh1PBE/6-311G (d,p)/LanL2DZ level. NLO results demonstrate that the complex 1 is a promising candidate to materials with the high first- and second-order hyperpolarizability values obtained at 55.3 x 10(-30) and 251.0 x 10(-36) esu in ethanol solvent. The experimental refractive index and band gap parameters were comparatively presented. Lastly, NBO analysis was fulfilled to investigate inter- and intra-molecular bonding and the definition of coordination geometries around the central metal ions, as well as the electronic charge transfer interactions in the Cr(III) and V(IV) complexes. (C) 2020 Elsevier B.V. All rights reserved.