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    Öğe
    Experimental, DFT Calculation, Biological Activity, Anion Sensing Application Studies and Crystal Structure of (E)-4-[(pyridin-3-ylimino)methyl]benzene-1,3-diol
    (Springer/Plenum Publishers, 2018) Unver, Huseyin; Boyacioglu, Bahadir; Zeyrek, Celal Tugrul; Yolal, Devrim; Yıldız, Mustafa; Yildirim, Nuray; Demir, Neslihan
    Crystallographic and spectroscopic studies of (E)-4-[(pyridin-3-ylimino)methyl]benzene-1,3-diol have been performed. Optimized molecular structure, conformational analysis, theoretical vibrational band assignments, nonlinear optical effects, UV-Vis, properties have also been investigated by using density functional theory with the functional B3LYP using the 6-311++G(d,p) basis set. The antimicrobial activities of the compound were investigated for its minimum inhibitory concentration. The colorimetric response of the Schiff base receptors was investigated before and after the addition of an equivalent amount of each anion to evaluate anion recognition properties. A new Schiff base was prepared and characterized. Experimental and theoretical studies on a new Schiff base have been reported. The tautomeric stability of the compound was investigated by experimental and theoretical (DFT). The nonlinear optical (NLO) effects of the compound was predicted using DFT. The antimicrobial activity and anion-sensor properties of the compound were examined. [GRAPHICS] .
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    Öğe
    Synthesis, characterization, and evaluation of (E)-methyl 2-((2-oxonaphthalen-1(2H)-ylidene)methylamino)acetate as a biological agent and an anion sensor
    (Pergamon-Elsevier Science Ltd, 2016) Zeyrek, Celal Tugrul; Boyacioglu, Bahadir; Yıldız, Mustafa; Unver, Hilseyin; Yolal, Devrim; Demir, Neslihan; Elmali, Ayhan
    An amino acid based and bidentate Schiff base, (E)-methyl 2-((2-oxonaphthalen-1(2H)-ylidene)methylamino)acetate (ligand), was synthesized from the reaction of glycine-methyl ester hydrochloride with 2-hydroxy-l-naphthaldehyde. Characterization of the ligand was carried out using theoretical quantum -mechanical calculations and experimental spectroscopic methods. The molecular structure of the compound was confirmed using X-ray single-crystal data, NMR, FTIR and UV-Visible spectroscopy, which were in good agreement with the structure predicted by the theoretical calculations using density functional theory (DFT). Antimicrobial activity of the ligand was investigated for its minimum inhibitory concentration (MIC) to several bacteria and yeast cultures. UV-Visible spectroscopy studies also shown that the ligand can bind calf thymus DNA (CT-DNA) electrostatic binding. In addition, DNA cleavage study showed that the ligand cleaved DNA without the need for external agents. Energetically most favorable docked structures were obtained from the rigid molecular docking of the compound with DNA. The compound binds at the active site of the DNA proteins by weak non-covalent interactions. The colorimetric response of the ligand in DMSO to the addition of equivalent amount of anions (F-, Br-, I-, CN-, SCN-, ClO4-, HSO4-, AcO-, H2PO4-, N-3(-) and OH-) was investigated and the ligand was shown to be sensitive to CN- anion. (C) 2016 Elsevier Ltd. All rights reserved.