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Öğe 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.Öğe Investigation of the effects of oleuropein rich diet on rat enteric bacterial flora(Comenius Univ, 2016) Kiraz, A.; Simsek, T.; Tekin, S. Z.; Elmas, S.; Tekin, M.; Sahin, H.; Altinisik, H. B.OBJECTIVES AND BACKGROUND: Oleuropein is a phenolic compound of olive leaves. Enteric bacterial flora is very important for human health and diet is a directly affecting factor of enteric bacterial flora composition. In this study, it was hypothesized that oleuropein could reduce total aerobic bacterial count in rat caecal flora. METHODS: Twenty adult, male, Wistar albino rats were randomly divided into two groups. Group C (n=10) was fed with standard rat chow and water for 30 days. Group 0 (n=10) received olive leaf extract 20 mg/kg/day by intragastric gavage in addition to standard rat chow and water for 30 days. One gram of caecal content was collected from each rat and then consecutive 10-fold serial dilutions were prepared with a final concentration of 10(-8). Then 0.1 ml of each dilution were spread onto the surfaces of Plate Count Agar and Violet Red Bile Glucose Agar to enumerate the aerobic enteric bacteria. RESULTS: Total aerobic bacterial counts of Group 0 were significantly lower than of Group C in all agar plates inoculated with ceacal samples for every dilution (p<0.05). CONCLUSION: Adding oleuropein to enteral feeding solutions of critically ill patients may be adventageous in the presence of clinical conditions predisposing to bacterial translocation by reducing enteric bacterial counts (Tab. 1, Ref. 32). Text in PDF www.elis.sk.Öğe Spectroscopic studies and crystal structure of (E)-N?-(2-hydroxy-3-methoxybenzylidene)isonicotinohydrazide(Pleiades Publishing Inc, 2013) Ozay, H.; Yildiz, M.; Unver, H.; Kiraz, A.The structure of compound has also been examined cyrstallographically. It crystallizes in the monoclinic space group P2(1)/c with a = 7.673(1), b = 16.251(2), c = 10.874(1) , beta = 110.42(1)A degrees, V = 1270.7(3) (3), D (x) = 1.418 g cm(-3), R (1) = 0.0349 and wR (2) = 0.0935 [I > 2 sigma(I)], respectively. The title compound has been synthesized from the reaction of isonicotinohydrazide with 2-hydroxy-3-methoxybenzaldehyde. It has been characterized by using elemental analysis, MS, IR, H-1 NMR, C-13 NMR and UV-Visible spectroscopic techniques.Öğe Synthesis and spectral, antimicrobial, anion sensing, and DNA binding properties of Schiff base podands and their metal complexes(Maik Nauka/Interperiodica/Springer, 2015) Yildiz, M.; Tan, E.; Demir, N.; Yildirim, N.; Unver, H.; Kiraz, A.; Mestav, B.Schiff base podands have been synthesized by reaction of triethylene glycol bis(4-aminophenyl) ether with salicylaldehyde, 5-substituted salicylaldehydes, and 2-hydroxy-1-naphthaldehyde. Manganese(II), iron(II), cobalt(II), nickel(II), and copper(II) complexes have been prepared from the salicylaldehyde-based podand via reaction with MCl2 center dot nH(2)O. The structures of the ligands and complexes have been studied by elemental analysis, FT-IR and UV-visible spectroscopy, H-1 and C-13 NMR, and thermogravimetric analysis. The UV-visible spectral and TG data suggest tetrahedral geometry of the metal complexes. The antimicrobial activities of the ligands and metal complexes have been evaluated as minimum inhibitory concentrations with respect to bacteria and yeast cultures. The interaction of the Schiff base podands with calf thymus DNA has been investigated by UV-visible spectroscopy, and intercalative binding to DNA has been found. The anion recognition ability of all Schiff base podands has been examined by UV-visible spectroscopy. A visually detectable color change has been observed upon addition of fluoride, cyanide, hydroxide, and acetate ions due to formation of 1: 1 H-complexes and/or deprotonation of the receptor. No significant color change has been observed upon addition of other anions such as dihydrogen phosphate, bromide, iodide, thiocyanate, perchlorate, and hydrogen sulfate.Öğe Synthesis, Molecular Structure, Biological Activity, and Sensor Properties of (E)-2-[(3,5-Bis(trifluoromethyl)phenylimino)methy1]-4,6-dichlorophenol(Pleiades Publishing, Ltd., 2021) Zeyrek, C. T.; Boyacıoğlu, B.; Demir, Neslihan; Tümer, Y.; Kiraz, A.; Ünver, H.; Yıldız, MustafaIn the present study, a Schiff base (E)-2-[(3,5-bis(trifl uoromethyl)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.
