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    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.
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    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.
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    Design, synthesis and spectroscopic and structural characterization of novel N-(2-hydroxy-5-methyl-phenyl)-2,3-dimethoxybenzamide: DFT, Hirshfeld surface analysis, antimicrobial activity, molecular docking and toxicology
    (Int Union Crystallography, 2022) Cakmak, Sukriye; Aycan, Tugba; Ozturk, Filiz; Veyisoglu, Aysel
    The novel compound N-(2-hydroxy-5-methylphenyl)-2,3-dimethoxybenzamide, C16H17NO4, I, was prepared by a two-step reaction and then characterized by elemental analysis and X-ray diffraction (XRD) methods. Moreover, its spectroscopic properties were investigated by FT-IR and H-1 and C-13 NMR. Compound I crystallized in the monoclinic space group P2(1)/c and the molecular geometry is not planar, being divided into three planar regions. Supramolecular structures are formed by connecting units via hydrogen bonds. The ground-state molecular structure of I was optimized by the DFT-B3LYP/6-31G(d,p) method and the theoretical structure was compared with that obtained by X-ray diffraction. Intermolecular interactions in the crystal network were studied by two-dimensional (2D) and three-dimensional (3D) Hirshfeld analyses. The calculated electronic transition results were examined and the molecular electrostatic potentials (MEPs) were also determined. The in vitro antimicrobial activities of I against three Gram-positive bacteria, three Gram-negative bacteria and two fungi were determined. The compound was compared with several control drugs and showed better activity than the amoxicillin standard against Gram-positive bacteria B. subtilis, S. aureus and E. faecalis, and Gramnegative bacteria E. coli, K. pneumoniae and P. aeruginosa. The density functional theory (DFT)-optimized structure of the small molecule was used to perform molecular docking studies with proteins from experimentally studied bacterial and fungal organisms using AutoDock to determine the most preferred binding mode of the ligand within the protein cavity. A druglikeness assay and ADME (absorption, distribution, metabolism and excretion) and toxicology studies were carried out and predict a good drug-like character.
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    Spectroscopic, structural characterization and magnetic studies of Cu(II)-sulfathiazole complex with 1,10-Phenanthroline and N-(2-hydroxyethyl)-Ethylenediamine ligands
    (Elsevier, 2020) Ozturk, Filiz; Aycan, Tugba; Con, Ahmet Hilmi
    Cu(II)-sulfathiazole (Hstz:4-amino-N-(1,3-thiazol-2-yl) benzene sulfonamide) complex with phen (1,10-Phenanthroline) and Hydeten (N-(2-hydroxyethyl)-Ethylenediamine) has been synthesized and characterized by single crystal X-ray diffraction, IR, EPR and UV-Vis spectroscopy, thermal analysis. The [Cu(stz)(Hydeten)(Phen)].(stz)(Phen) complex crystallizes in the orthorhombic space group Pca2(1), Z = 4. The sulfathiazole anion acts as a monodentate ligand through the thiadiazole N atom contiguous to the deprotonated sulfonamide group. The trigonality factor (tau = (beta-alpha)/60) value of the copper complex is 0.14 and this value expresses having slightly distorted square pyramidal environment of the Cu(II) ions coordination. The powder EPR spectra of Cu(II) complex were recorded at room temperature and liquid nitrogen temperature. The EPR spectral analysis has led to that the ground state of the unpaired electron of copper ion isd(x2-y2). As results of the minimum inhibitory concentration (MIC) values obtained as results of the antimicrobial study for stz and complex, it was seen that the metal-stz complex was more effective than free stz. (C) 2019 Elsevier B.V. All rights reserved.
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    Synthesis, spectroscopic characterization, biological activities, X-ray diffraction and molecular docking studies of 2-methyl-3-(thiazol-2-ylcarbamoyl)phenylacetate
    (Elsevier, 2022) Cakmak, Sukriye; Aycan, Tugba; Ozturk, Filiz; Veyisoglu, Aysel
    We performed a different methodology for amide bond formation, the 2-methyl-3-(thiazol-2-ylcarbamoyl)phenylacetate (MTP) compound, which was prepared from the reaction of 3-acetoxy-2-methylbenzoic anhydride with thiazol-2-amine. The MTP compound was characterized with the assistance of various spectral techniques including IR, 1 H NMR, C-13 NMR, XRD and elemental analysis. The MTP has been crystallized in the monoclinic space group P2(1) /n. The ground state molecular structure (GSMS) of the optimized MTP was obtained using the DFT/B3LYP/6-31G(d,p) method. Then, intermolecular interactions for the MTP crystal were conducted by the 2D and 3D Hirshfeld analyses. Next, the DFT-optimized structure of MTP compound was used to perform molecular docking studies with the pr-teins of bacterial and fungal organisms in order to find the most preferred binding mode of ligand within the protein cavity. Druglikeness assay, ADME and Toxicology studies have been carried out to predict whether the MTP has an effective drug characteristics or not. The antimicrobial activity of the MTP was tested in terms of antibacterial and antifungal activities. The results revealed that this MTP showed the best activity against B. licheniformis among four bacterial species and A. flavus and C. utilis among five fungal species. These findings indicate that this and similar compounds with thiazole ring can be used as antibacterial agents in the future.(C) 2022 Elsevier B.V. All rights reserved.
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    Synthesis, structural, spectral and antimicrobial activity studies of copper-nalidixic acid complex with 1,10-phenanthroline: DFT and molecular docking
    (Pergamon-Elsevier Science Ltd, 2020) Aycan, Tugba; Ozturk, Filiz; Doruk, Tugrul; Demir, Serkan; Fidan, Melek; Padaoglu, Humeyra
    The mix-ligand coordination compound, [Cu(Nal)(Phen)(H2O)]center dot(Phen)center dot ClO4 center dot(H2O)(2) (Nal= Monoanion of nalidixic acid and Phen = 1,10Phenanthroline), was investigated by focusing on its supramolecular architecture. Structural properties of the complex were characterized by XRD, spectroscopic methods and elemental analysis. The complex has crystallized in the triclinic crystal system and P-1 space group. In the structure where the Cu (II) ion is in the center of symmetry, nalidixate anion and water molecule coordinated to Cu (II) metal through oxygen atoms while phen coordinated through nitrogen atoms. The monomer units are connected by hydrogen bonds to form supramolecular structures. The ground state molecular structure of the complex was optimized using DFT/B3LYP/LANL2DZ method, and compared with experimental X-ray geometry. The FT-IR study of the complex was carried out in the middle IR region focusing on the characteristic vibrations of the free ligands and the complex. Scaled calculated vibrational frequencies are compared with experimental values. The magnetic properties of the complex were investigated by electron paramagnetic resonance (EPR) spectroscopy. Further ultra-violet (UV)-visible spectral analysis was also performed to understand optical properties. The experimental UV-Vis data were associated with the calculated frontier molecular orbitals HOMO/LUMO and, molecular electrostatic potentials (MEP) are also investigated. Biological study of the complex against Bacillus subtilis, Staphylococcus aureus, Pseudomonas aeruginosa, Escherichia coli, Klebsiella pneumoniae, and Candida albicans showed very strong antibacterial activity with MIC values ranging from 128 mu g/ml to 1 mu g/ml concentration. The optimized complex is docked to the DNA Gyrase (3LPX) and gyrase tip IIA topoisomerase (3UC1). (c) 2020 Elsevier B.V. All rights reserved.
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    Synthesis, XRD, spectroscopic (UV-Vis, IR, EPR) and biological evaluations of cobalt(II)-ciprofloxacin complex as antimicrobial agent: In silico molecular docking and ADME
    (Elsevier, 2024) Aycan, Tugba; Ozturk, Filiz; Doruk, Tugrul
    Cobalt(II)-Ciprofloxacin complex ([Co(Cip)(2)(H2O)(2)].2(H2PO4).8(H2O); Cip=Ciprofloxacin) containing phosphoric acid was synthesized and its structure was characterized by numerous analytical techniques such as FT-IR (Fourier Transform Infrared), UV-Vis (Ultraviolet-Visible), EPR (Electron Paramagnetic Resonance), TGA (Thermogravimetric Analysis), elemental analysis and SCXRD (single crystal X-ray diffraction) for structural elucidation. According to XRD data, the environment of Cobalt has octahedral geometry with ciprofloxacin ligand bonded as bidentate (keto and carboxyl group) and aqua ligand. It was revealed that the metal complex left metal oxide and other residues as the final product in the multi-step decomposition TGA curve in the range of 20-1000 degrees C. The contribution of intermolecular interactions that lead to molecular packing was analyzed using Hirshfeld surface analysis. The synthesized complex was tested for antimicrobial activity against Staphylococcus aureus, Bacillus subtilis, Escherichia coli, Klebsiella pneumoniae, Pseudomonas aeruginosa, and Candida albicans. We conducted a molecular docking study using AUTODOCK 4.2 to investigate the binding energy and interaction modes of a highly potent microbial complex with three different enzymes: S. aureus DNA gyrase (PDB ID: 2XCT), GyrA (PDB ID: 3LPX), and mycobacterium tuberculosis gyrase type IIA topoisomerase (PDB ID: 3UC1).