Person: ZENGİN KURT, BELMA
Status
Search Results
Novel metal complexes containing 6-methylpyridine-2-carboxylic acid as potent α-glucosidase inhibitor: synthesis, crystal structures, DFT calculations, and molecular docking
Synthesis, DFT calculations and molecular docking study of mixed ligand metal complexes containing 4,4′-dimethyl-2,2′-bipyridyl as α-glucosidase inhibitors
Synthesis, spectral properties, in vitro α-glucosidase inhibitory activity and quantum chemical calculations of novel mixed-ligand M(II) complexes containing 1,10-phenanthroline
A novel series of M(II) complexes of 6-methylpyridine-2-carboxylic acid with 4(5)methylimidazole: Synthesis, crystal structures, α-glucosidase activity, density functional theory calculations and molecular docking
A new dinuclear copper (II) complex of 2,5– Furandicarboxyclic acid with 4(5)-Methylimidazole as a high potential ?-glucosidase inhibitor: Synthesis, Crystal structure, Cytotoxicity study, and TD/DFT calculations
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
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.
Concentration effects on optical properties, DFT, crystal characterization and α-glucosidase activity studies: Novel Zn(II) complex
© 2021 Elsevier B.V.A novel Zn(II) complex of 6-ClpicH and picH was synthesized and its structure was determined by XRD technique. The detailed experimental optical susceptibility and band gap, refractive index, linear polarizability, optical and electrical conductivity parameters in various concentrations were investigated by means of the UV–Vis spectroscopic data. The optical band gap, refractive index (n), linear optical susceptibility (χ(1)), third-order nonlinear optical susceptibility (χ(3)), second- and third-order nonlinear optical (β and γ) parameters were examined by using DFT/M06-L and ωB97XD/6–311++G(d,p) levels. The IC50 value of Zn(II) complex against α-glucosidase was also obtained at 0.44 mM. The experimental band gap of the Zn(II) complex at 13, 33, 44 and 94 µM concentrations in ethanol were found to be 4.38, 4.37, 4.35 and 4.28 eV, respectively. The third-order NLO susceptibility χ(3) parameter at 94 µM concentration corresponding to the photon energies of 4.6 and 5.7 eV in the UV–Vis region were observed at 206.6 × 10-13 and 294.3 × 10-13 esu, respectively. Besides, the theoretical χ(3) values were obtained at 50.58 × 10−13 and 20.37 × 10−13 esu by using M06-L level. These results indicate that Zn(II) complex could be an effective third-order NLO candidate material. In brief, the detailed theoretical and experimental structural, spectral and optical properties of the Zn(II) complex were presented comparatively.