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    DFT Calculation, Molecular Docking, Biological Activity, and Crystal Structure of (E)-2-((4-tert-Butylbenzylimino)Methyl)-4-Methoxy-Phenol
    (Pleiades Publishing Inc, 2019) Zeyrek, C. T.; Tumer, Y.; Kiraz, A.; Demir, N.; Yapar, G.; Boyacioglu, B.; Yildiz, M.
    (E)-2-((4-tert-butylbenzylimino)methyl)-4-methoxyphenol is synthesized by the reaction of 4-tert-buthylbenzylamine with 5-methoxysalicylaldehyde. The structure of the Schiff base is investigated by FT-IR, UV-visible, and H-1 NMR, C-13 NMR, and X-ray data. Moreover, the molecular structure, molecular electrostatic potential surfaces (MEP), frontier molecular orbitals, and nonlinear optical properties (NLO) are also investigated by density functional theory (DFT) calculations. The experimental and calculated results show that the phenol-imine form of the compound is more favoured than the keto-amine form. The most energy favourable docked structures are obtained from the rigid molecular docking of the compound with DNA. The compound binds at the active site of DNA proteins by weak non-covalent interactions. UV-Vis spectroscopy studies of the interactions between the compounds and calf thymus DNA (CT-DNA) show that the compounds interact with CT-DNA via the electrostatic and intercalative binding. The compound inhibits the frameshift and base pair mutations in the absence of S9 mix with a high inhibition rate. Also, the molecular docking is made to identify the interaction between the ligand and DNA.
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    Synthesis, Molecular Structure, Biological Activity, and Sensor Properties of (E)-2-[(3,5-Bis(trifluoromethyl)phenylimino)methy1]-4,6-dichlorophenol
    (Maik Nauka/Interperiodica/Springer, 2021) Zeyrek, C. T.; Boyacioglu, B.; Demir, N.; Tumer, Y.; Kiraz, A.; Unver, H.; Yildiz, M.
    In the present study, a Schiff base (E)-24(3,5-bis(trifluoromethyl)phenylimino)methyl]-4,6-dichlorophenol has been synthesized. Its spectroscopic and X-ray single -crystal data have been compared with the results of theoretical calculations based on the DFT method, as well as molecular electrostatic potential (MEP), HOMO and LUMO, and nonlinear optical (NLO) effects Antimicrobial activity of the compound has been tested against some bacteria and fungi. According to UV-Vis and agarose gel electrophoresis methods, the compound interacts with DNA electrostatically and breaks it oxidatively. Antioxidant activity of the compound measured by the DPPH method, is lower than that of BHT.
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    Vanillinato-Substituted Monospirocyclotriphosphazenes: Synthesis, Spectroscopic and Crystallographic Characterizations, and Thermal Properties
    (Maik Nauka/Interperiodica/Springer, 2021) Tumer, Y.; Ozdemir, S. Z.
    The reactions of one equimolar amount of monospirocyclotriphosphazenes bearing 2,2'-dioxybiphenyl with one, two, three and four equimolar amounts of potassium vanillinate were used to produce the vanillinato-substituted monospirocyclotriphosphazenes. The structures of new phosphazene derivatives were characterized by means of elemental analysis, IR and NMR (H-1, C-13, and P-31) spectroscopic techniques. The molecular and crystal structures of mono and tetra vanillinato-substituted monospirocyclotriphosphazenes were examined using X-ray crystallography. The thermal degradation properties of all new compounds were determined using thermal gravimetric analysis (TGA) techniques.