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    Alkyl sulfonic acide hydrazides: Synthesis, characterization, computational studies and anticancer, antibacterial, anticarbonic anhydrase II (hCA II) activities
    (Elsevier, 2015) Ozdemir, Ummuhan O.; Ilbiz, Firdevs; Gunduzalp, Ayla Balaban; Ozbek, Neslihan; Genc, Zuhal Karagoz; Hamurcu, Fatma; Tekin, Suat
    Methane sulfonic acide hydrazide, CH3SO2NHNH2 (1), ethane sulfonic acide hydrazide, CH3CH2SO2NHNH2 (2), propane sulfonic acide hydrazide, CH3CH2CH2SO2NHNH2 (3) and butane sulfonic acide hydrazide, CH3CH2CH2CH2SO2NHNH2 (4) have been synthesized as homologous series and characterized by using elemental analysis, spectrophotometric methods (H-1-C-13 NMR, FT-IR, LC-MS). In order to gain insight into the structure of the compounds, we have performed computational studies by using 6 311G(d, p) functional in which B3LYP functional were implemented. The geometry of the sulfonic acide hydrazides were optimized at the DFT method with Gaussian 09 program package. A conformational analysis of compounds were performed by using NMR theoretical calculations with DFT/B3LYP/6 311++G(2d, 2p) level of theory by applying the (GIAO) approach. The anticancer activities of these compounds on MCF-7 human breast cancer cell line investigated by comparing IC50 values. The antibacterial activities of synthesized compounds were studied against Gram positive bacteria; Staphylococcus aureus ATCC 6538, Bacillus subtilis ATCC 6633, Bacillus cereus NRRL-B-3711, Enterococcus faecalis ATCC 29212 and Gram negative bacteria; Estherichia coli ATCC 11230, Pseudomonas aeruginosa ATCC 15442, Klebsiella pneumonia ATCC 70063 by using the disc diffusion method. The inhibition activities of these compounds on carbonic anhydrase II enzyme (hCA II) have been investigated by comparing IC50 and Ki values. The biological activity screening shows that butane sulfonic acide hydrazide (4) has more activity than the others against tested breast cancer cell lines MCF-7, Gram negative/Gram positive bacteria and carbonic anhydrase II (hCA II) isoenzyme. (C) 2015 Elsevier B.V. All rights reserved.
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    Design, Synthesis, in vitro Antiproliferative Activity, Binding Modeling of 1,2,4,-Triazoles as New Anti-Breast Cancer Agents
    (Slovensko Kemijsko Drustvo, 2016) Genc, Murat; Genc, Zuhal Karagoz; Tekin, Suat; Sandal, Suleyman; Sirajuddin, Muhammad; Ben Hadda, Taibi; Sekerci, Memet
    This article demonstrates the synthesis of 1,2,4-triazole derivatives and their applications in medicine particularly as anti-breast cancer agents which is a major issue of the present. The synthesized compounds were characterized by elemental analysis, FT-IR and NMR. DFT was used to study the quantum chemical calculations of geometries and vibrational wave numbers of 3-hydroxynaphthyl and p-tolyl substituted 1,2,4-triazoles in the ground state. The scaled harmonic vibrational frequencies obtained from the DFT method were compared with those of the FT-IR spectra and found good agreement. The synthesized 1,2,4-triazole-naphthyl hybrids were screened for the anticancer activity against MCF-7 breast cancer lines. Among them compounds 3 and 7 showed broad spectrum anticancer activity with IC50 values 9.7 mu M and 7.10 mu M, respectively and their activity is comparable to that of the standard drugs. The molecular model for binding between the compounds (1-8) and the active site of BRCA2 was obtained on the basis of the computational docking results and the structure-activity relationship.
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    Evaluation of antioxidant and antiproliferative activities of 1,2-bis (p-amino-phenoxy) ethane derivative Schiff bases and metal complexes
    (Wiley, 2019) Parlak, Akif Evren; Cakmak, Haluk; Sandal, Suleyman; Yilmaz, Bayram; Sekerci, Memet; Genc, Zuhal Karagoz; Tuzcu, Mehmet
    In this study, the effects of the two Schiff base derivatives and their metal complexes were tested for MDA concentration, which is an indicator of lipid peroxidation, antioxidant vitamin A, vitamin E, and vitamin C levels in cell culture. A comparison was performed among the groups and it was observed that MDA, vitamin A, vitamin E, and vitamin C concentrations were statistically changed. According to the results, all compounds caused a significant oxidative stress without Zn complexes. Moreover, Mn(II), Cu(II), Zn(II), and Ni(II) complexes of Schiff bases derived from a condensation of 1,2-bis (p-aminophenoxy) ethane with naphthaldehydes and 4-methoxy benzaldehyde were examined in terms of antitumor activity against MCF-7 human breast cancer and L1210 murine leukemia cells. Furthermore, the derivatives were tested for antioxidative and prooxidative effects on MCF-7 breast cancer cells. The compounds which were tested revealed that there was an antitumor activity for MCF-7 and L 1210 cancer cells. Also, some of the compounds induced oxidative harmful.
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    New platinum (II) and palladium (II) complexes of coumarin-thiazole Schiff base with a fluorescent chemosensor properties: Synthesis, spectroscopic characterization, X-ray structure determination, in vitro anticancer activity on various human carcinoma cell lines and computational studies
    (Elsevier Science Sa, 2018) Sahin, Omer; Ozdemir, Ummuhan Ozmen; Seferoglu, Nurgul; Genc, Zuhal Karagoz; Kaya, Kerem; Aydiner, Burcu; Tekin, Suat
    A new coumarin-thiazole based Schiff base (Ligand, L) and its Pd(II), Pt(II) complexes; ([Pd(L)(2)] and [Pt(L)(2)), were synthesized and characterized using spectrophotometric techniques (NMR, IR, UV-vis, LC-MS), magnetic moment, and conductivity measurements. A single crystal X-ray analysis for only L was done. The crystals of L have monoclinic crystal system and P21/c space group. To gain insight into the structure of L and its complexes, we used density functional theory (DFT) method to optimize the molecules. The photophysical properties changes were observed after deprotonation of L with CN- via intermolecular charge transfer (ICT). Additionally, as the sensor is a colorimetric and fluorimetric cyanide probe containing active sites such as coumarin-thiazole and imine (CH = N), it showed fast color change from yellow to deep red in the visible region, and yellow fluorescence after CN- addition to the imine bond, in DMSO. The reaction mechanisms of L with CN-, F- and AcO- ions were evaluated using H-1 NMR shifts. The results showed that, the reaction of L with CN- ion was due to the deprotonation and addition mechanisms at the same time. The anti-cancer activity of L and its Pd(II) and Pt(II) complexes were evaluated in vitro using MTT assay on the human cancer lines MCF-7 (human breast adenocarcinoma), LS174T (human colon carcinoma), and LNCAP (human prostate adenocarcinoma). The anticancer effects of L and its complexes, on human cells, were determined by comparing the half maximal inhibitory concentration (IC50) values. The activity results showed that, the Pd(II) complex of L has higher antitumor effect than L and its Pt(II) complex against the tested human breast adenocarcinoma (MCF-7), human prostate adenocarcinoma (LNCAP), and human colon carcinoma (LS174T) cell lines.
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    Spectroscopic, antiproliferative and antiradical properties of Cu(II), Ni(II), and Zn(II) complexes with amino acid based Schiff bases
    (Springer Birkhauser, 2014) Genc, Zuhal Karagoz; Selcuk, Sibel; Sandal, Suleyman; Colak, Naki; Keser, Serhat; Sekerci, Memet; Karatepe, Mustafa
    Novel six Cu(II), Ni(II), and Zn(II) complexes with Schiff bases derived from 4-aminobenzoic acid with terephtaldehyde and amino acids (glycine, beta-alanine). Structures have been proposed from elemental analysis, UV-Vis, IR, NMR, TGA, DTA, and magnetic measurements. Spectroscopic studies suggest that coordination occurs through azomethine nitrogen, hydroxyl group, and carbonyl oxygen of the ligands to the metal ions. The elemental analyses of the complexes where L is Schiff base ligands, are confined to the stoichiometry of the type M2L2(CH3COO)(2) [M = Cu(II)]; and M2L(CH3COO)(2) [M = Ni(II) and Zn(II)]. The cytotoxicity activities of the compounds against human breast carcinoma MCF-7 cell line have been studied. Ligands and their Zn(II) compounds inhibited cell proliferation of MCF-7 cancer cell lines in a dose- and time-dependent manner. The free radical scavenging activity was measured by 1,1-diphenyl-2-picryl-hydrazil. Our results show that the synthesized compounds induced oxidative damage by increasing the lipid peroxidation in yeast since MDA formation was increased, and it could be concluded that the synthesized compounds caused oxidative stress. In addition, the antioxidant activities of the synthesized compounds were very much lower than those of standard antioxidants.
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    Synthesis and DFT studies of structural and some spectral parameters of nickel(II) complex with 2-(2-hydroxybenzoyl)-N-(1-adamantyl) hydrazine carbothioamide
    (Springer, 2015) Genc, Zuhal Karagoz; Tekin, Suat; Sandal, Suleyman; Sekerci, Memet; Genc, Murat
    An efficient synthesis of the novel 2-(2-hydroxybenzoyl)-N-(1-adamantyl) hydrazine carbothioamide and its Ni(II) complex are described. Quantum chemical calculations including molecular geometry and vibrational frequencies were carried out for the structures to explain stability and geometry using both density functional (DFT/B3LYP) with 6-311+G(d,p) and LANL2DZ basis sets. H-1-NMR chemical shifts were also studied using a gauge-including atomic orbital approach (GIAO), and were found to be in good agreement with the experimental values. The Mulliken charges and HOMO-LUMO orbital energies were calculated and analyzed. The calculated HOMO-LUMO energies show that the charge transfer occurs within the molecule. The maximum positive atomic charge was obtained for C11 and the presence of a large negative charge on O (46) and O (45) for the ligand suggested the bonding of the Ni(II) ion with oxygen atoms. The chemical structures of the compounds were established by elemental analysis, FT-IR, H-1-NMR, C-13-NMR, UV-Vis spectra, magnetic moments, and thermal analyses. The electronic spectra and magnetic measurement studies revealed that the structure of complex is octahedral. Additionally, the cytotoxic effects of the obtained ligand and its complex were determined by using PC3 prostate cancer cell cultures. The results indicated that the ligand showed distinctly better activity than the complex.
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    Theoretical calculations, cytotoxic evaluation, and molecular docking studies of 4-(1-adamantyl)-5-[2-(3-hydroxynapthyl)]-2H-1,2,4-triazole-3(4H)-thione as a novel chemotherapeutic agent
    (Springer, 2015) Genc, Zuhal Karagoz; Tekin, Suat; Sandal, Suleyman; Genc, Murat
    In this work, we report combined experimental and theoretical studies on molecular structure, vibrational spectra, and NBO analysis of 4-(1-adamantyl)-5-[2-(3-hydroxynapthyl)]-2H-1,2,4-triazole-3(4H)-thione. The density functional theoretical computations were performed at B3LYP/6-311G+(d,p) levels to derive the optimized geometry, vibrational wavenumbers with FT-IR intensity, HOMO-LUMO energies, and several thermodynamic properties in ground state. H-1-NMR chemical shifts were also studied using gauge-including atomic orbital approach, which were found in good agreement with the experimental values. The delocalization of electron density various constituents of the molecule has been discussed with the aid of natural bond orbital analysis and the calculated HOMO-LUMO energies show that the charge transfer occurs within the molecule. Finally, the title compound was also evaluated for its in vitro anticancer activity against MCF-7 cancer line and inhibition activity of new 1,2,4-triazole with the protein BRCA2, is simulated by using AutoDock Vina software. Docking of synthesized compound against BRCA2, forget enzyme for MCF-7 cancer cell agent was achieved to explore the interactions of discovered hits within the amino acid residues of enzyme binding pocket.