Browsing by Author "Özkök, Funda"

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    Synthesis, FT-IR and NMR Characterization, Antibacterial and Antioxidant Activities, and DNA Docking Analysis of a New Vanillin-Derived imine Compound
    (Elsevier, 2021) Çelik, Sefa; Özkök, Funda; Özel, Ayşen E.; Çakır, Elif; AKYÜZ, SEVİM
    A new vanillin-derived imine compound, [5-((1E,15E)-16-(3-methoxy-4-hydroxyphenyl)hexadeca-1',15'-diimine)-2-methoxyphenol], was synthesized and characterized by DFT calculations, experimental and theoretical vibrational spectroscopy and NMR techniques. The most stable molecular structure of the title compound has been calculated by optimizing the molecular structures using DFT/B3LYP/6-311+G(d,p) level of theory. The fundamental vibrational wavenumbers, IR and Raman intensities for the optimized geometry of the compound under investigation were determined and compared to the experimental vibrational spectra. The vibration assignment of the molecule was made in accord with the potential energy distribution (PED) of the vibration modes and using the group frequencies. The molecular electrostatic potential (MEP), HOMO and LUMO orbitals were also calculated. The antibacterial activities of the new vanillin-derived imine compound against gram-positive and gram-negative bacteria was determined. The antioxidant activity of the title compound was also examined. Moreover, the molecular docking studies have been performed to understand the nature of binding of the compound with DNA. The results indicated that the investigated compound has a good binding affinity with DNA and interacted with the DG4 and DT7 residues via the intermolecular hydrogen bonds.
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    Synthesis, FT-IR and NMR characterization, antimicrobial activity, cytotoxicity and DNA docking analysis of a new anthraquinone derivate compound
    (2019) Akyüz, Sevim; Çelik, Sefa; Özkök, Funda; Özel, Ayşen; Şahin,Yeşim Müge; Sığırcı, Belgi Diren; Başaran Kahraman, Beren; Darıcı, Hakan; Karaöz, Erkan; 10127
    A new anthraquinone [1-(2-Aminoethyl)piperazinyl-9,10-dioxo-anthraquinone] derivative was synthesized and characterized by density functional theory (DFT) calculations, experimental and theoretical vibrational spectroscopy and NMR techniques. The most stable molecular structure of the title molecule was determined by DFT B3LYP method with 6-31þþG(d,p) and 6-311þþG(d,p) basis sets. The fundamental vibrational wavenumbers, IR and Raman intensities for the optimized structure of the investigated molecule were calculated and compared with the experimental vibrational spectra. The vibrational assignment of the molecule was done using the potential energy distribution analysis. The molecular electrostatic potential (MEP), highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital (LUMO) were also calculated. The antibacterial activities of the new anthraquinone derivative against Gram-positive and Gram-negative bacteria were determined, and it was shown that the highest effectiveness was against Staphylococcus aureus and S. epidermidis while no activity was against Gram-negative bacteria. Moreover, the antimycotic activity of the title compound was examined and the cytotoxicity of anthraquinone derivate was determined. In order to find the possible inhibitory activity of the title compound, molecular docking of the molecule was carried out against DNA. The results indicated that the mentioned compound has a good binding affinity to interact with the DC3, DG4, DA5, DC21 and DC23 residues of DNA via the intermolecular hydrogen bonds.
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    Synthesis, Vibrational Spectroscopic Investigation, Molecular Docking, Antibacterial and Antimicrobial Studies of a New Anthraquinone Derivative Compound
    (Taylor & Francis Inc., 2022) Çelik, Sefa; Vagifli, Fidan; AKYÜZ, SEVİM; Özkök, Funda; Özel, Ayşen E.; Dosler, Sibel; Onur, Nihal
    A new anthraquinone derivative, 1-(2,5-dimethylpiperazin-1-yl)anthracene-9,10-dione, was synthesized and characterized by Fourier Transform-Infrared, Raman and nuclear magnetic resonance analysis. The optimized molecular geometry was obtained using Density Functional Theory, B3LYP method with a 6-311++G(d,p) basis set. The fundamental vibrational wavenumbers, IR and Raman intensities were calculated for the optimized structure and simulated spectra were compared with the experimental vibrational spectra. The calculated highest occupied molecular orbital and lowest occupied molecular orbital energies indicated the presence of charge transfer within the molecule. The antibacterial activities of the new amino anthraquinone derivate against gram-positive and gram-negative bacteria were determined. Molecular docking simulations were performed with the new anthraquinone derivative and DNA to reveal its anticancer property. It was found that the anthraquinone derivate was bound to DNA with a high binding affinity (Delta G = -31.8 kJ/mol) and interacted with the DG10, DC11 and DG16 residues via the intermolecular hydrogen bonds. Moreover, to investigate the antiviral activity of the compound and to expose its action mechanism as an antiCOVID-19 agent, in silico molecular docking studies were performed on the Angiotensin-Converting Enzyme-2, and SARS-CoV-2 targets (holo and apo forms of main proteases M-pro and spike glycoprotein).
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    Theoretical Structure Analysis and DNA Interaction of an Anticancer Molecule
    (2018) Çelik, Sefa; Özkök, Funda; Akyüz, Sevim; Özel, Ayşen; 110147; 126223; 10127; 110745