Yazar "Genc, Murat" seçeneğine göre listele

Listeleniyor 1 - 3 / 3
  • Küçük Resim Yok
    Öğe
    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.
  • Küçük Resim Yok
    Öğe
    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.
  • Küçük Resim Yok
    Öğe
    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.