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  • [ X ]
    Öğe
    Cobalt(III) complex of substituted nalidixic acid: Synthesis, characterization (IR, UV, EPR), single crystal X-ray, antimicrobial activity, Hirshfeld surface analysis and molecular docking
    (Elsevier, 2021) Aycan, Tugba; Ozturk, Filiz; Demir, Serkan; Ozdemir, Nilgun; Pasaoglu, Humeyra
    The mixed-ligand title complex, [Co(nal)(2)(py)(2)]center dot 4H(2)O (Hnal=nalidixic acid, py=pyridine), was synthesized. Its structural properties were characterized by X-ray diffraction technique (XRD) and elemental analysis. The spectroscopic properties are investigated by Fourier transform infrared spectroscopy (FT-IR), UV-Vis spectroscopy and EPR spectroscopy. The Co(II) ion has slightly distorted octahedral geometry surrounded by two oxygen atoms of keto and carboxyl groups bonded as chelate from nalidixate, two nitrogen atoms from two pyridine ligands. The monomer are connected by C-H center dot center dot center dot O and C-H center dot center dot center dot C interactions to form sheet structures. The FT-IR studies of the complex were commented, focusing on the shifts in the vibrational peaks between the complex form and free nalidixic acid. The powder EPR spectra of Cu(II)-doped complex were investigated at room and at liquid nitrogen temperature. The EPR and UV-Vis spectroscopy studies showed that the unpaired electrons were found in the d(x2-y2) orbitals by calculating the spin-Hamiltonian and bond parameters. 2D and 3D Hirshfeld analyses were performed in order to quantify the order and nature of intermolecular interactions in crystal network. Antibacterial activity of complex was studied against S. aureus, B. subtilis, P. aeruginosa, E. coli, C. albicans and A. flavus by using the micro dilution. The optimized complex is docked to 5J9B (S. aerous), 5BMM (E. Coli), 5HTG (C. Albicans), 1ZUV (B. Subtilis), 4F0V (P. aeruginosa) and 4YNU (A. flavus). (c) 2020 Elsevier B.V. All rights reserved.
  • [ X ]
    Öğe
    Cu(II)-sulfamethazine complex with N-(2-hydroxyethyl)-ethylenediamine: synthesis, spectroscopic, structural characterization and antimicrobial activity
    (Taylor & Francis Ltd, 2019) Ozturk, Filiz; Aycan, Tugba; Ozdemir, Nilgun
    A five-coordinate monomeric Cu(II) complex, 2([Cu(hydeten)(2)]center dot smz(2))center dot na center dot 5H(2)O (Hsmz: sulfamethazine, hydeten: N-(2-hydroxyethyl)-ethylenediamine and na; nicotinamide), has been synthesized and characterized by elemental analysis, X-ray diffraction techniques, IR, EPR and UV-vis spectroscopies. In the X-ray structural analysis, the copper atom is coordinated to two hydeten ligands, one of which is a triple and the other is a bilateral. Thus, it has two five-coordinate copper central cations which exhibit a distorted square-pyramidal geometry (tau = 0.23). The charge equivalence of the molecule is provided by the four sulfamethazine ligands which are deprotonated. The powder EPR spectra of the Cu(II) complex at room temperature and in liquid nitrogen were recorded. Based on EPR and optical absorption studies, spin-Hamiltonian and bonding parameters have been calculated and indicated the presence of the unpaired electron in the d(x2-y2) orbital. Antimicrobial activity studies of the synthesized compound were investigated against S. aureus, B. subtilis, P. aeruginosa, E. coli, C. albicans and A. flavus by using the microdilution method.
  • [ X ]
    Öğe
    Investigation of Structural, Spectral, Biological Activity of Monohydrous Dihydrogen Phosphate Salt of Ciprofloxacin: Computational and Molecular Docking Study
    (2020) Aycan, Tugba; Öztürk, Filiz; Ozdemir, Nilgun; Pasaoglu, Hümeyra
    The present study describes the synthesis, spectroscopic and biological activity of Monohydrous Dihydrogen Phosphate Salt of Ciproflox-acin (MDPSC). The asymmetrical part of the unit cell contains one ciprofloxacin cation, one dihydrogen phosphate anion and one water molecule. The techniques used for the characterization are single crystal X-ray diffraction and spectroscopic method (IR, UV) and thermal analysis. The molecular structure was theoretically optimized using DFT/B3LYP/6-31G(d,p) methods for ground state, and compared with experimental values. Scaled theoretical vibrational frequencies are compared with experimental values. The UV-Vis results that experimen-tally obtained are compared with the calculated electronic properties such as HOMO and LUMO energies and the MEP are also investi-gated. The vibrational frequences has been studied by comparing the characteristic bands related to the functional groups of the compound and the ciprofloxacin. Thermal properties have been investigated with TGA. Biological study of the complex against Staphylococcus aer-ous, Escherichia coli, Candida Albicans, Bacillus Subtilis, Pseudomonas aeruginosa and Aspergillus Flavus showed very strong antibac-terial activity with MIC values ranging from 512 μg mL-1 to 1 μg mL-1. The optimized complex is docked to the 5J9B, 5BMM, 5HTG, 1ZUV, 4F0V and 4YNU.