Yazar "Tuzun, Gamze" seçeneğine göre listele

Listeleniyor 1 - 3 / 3
  • Küçük Resim Yok
    Öğe
    Novel type ketone-substituted metallophthalocyanines: synthesis, spectral, structural, computational and anticancer studies
    (ROYAL SOC CHEMISTRY, 2017) Hepokur, Ceylan; Gunsel, Armagan; Yarasir, M. Nilufer; Bilgicli, Ahmet T.; Tuzun, Burak; Tuzun, Gamze; Yaylim, Ilhan
    This work reports on the synthesis and characterization of phthalocyanines (M = Cu(II) (2), Zn(II) (3) In(III) (4) and Co(II) (5)) peripherally tetra-substituted with 1-(4-hydroxyphenyl) propan-1-one. Confirmation of the synthesized phthalocyanine structures are performed with a combination of elemental analysis, FTIR, H-1-NMR, C-13-NMR, UV-vis and MALDI-MS SEM and spectral data. Their aggregation properties were examined in THF by UV-vis. Spectral and photophysical (fluorescence quantum yield) properties of complexes (2-4) were reported in THF (tetrahydrofuran). These results suggest that the metal in the core of the phthalocyanine plays an important role in the fluorescence quantum yields Phi(F) of the synthesized complexes (2-4). Also, the anticancer activities of complexes were studied on MCF-7, MG63, and L929 cell lines. Finally, all synthesized phthalocyanines were investigated by quantum chemical studies. Chemical reactivity parameters such as E-HOMO, E-LUMO, Delta E (HOMO-LUMO energy gap) were calculated by Gaussian software.
  • Küçük Resim Yok
    Öğe
    Synthesis of novel isostere analogues of naphthyridines using CuI catalyst: DFT computations (FMO, MEP), molecular docking and ADME analysis
    (Pergamon-Elsevier Science Ltd, 2024) Prabha, Kolandaivel; Rajendran, Satheeshkumar; Gnanamangai, Balasubramanian Mythili; Mohan, J. Balachandra; Sayin, Koray; Prasad, K. J. Rajendra; Tuzun, Gamze
    An approach towards the synthesis of novel isosteres of benzonaphthyridines and benzonaphthonaphthyridines from the condensation reaction between 4-chloro-2-methylquinolines/4-chloro-2-methylbenzo[h]quinoline and appropriate o-amino aromatic and heteroaromatic carboxylic acids by using solvent (ethanol)/solvent free (neat) condition to yield the intermediate followed by the cyclization with PPA. The intermediate yield has been slightly increased in neat (solvent-free) conditions compared to solvent conditions. Further, the target isosteres of benzonaphthyridines and benzonaphthonaphthyridines were achieved in the one-pot synthesis using a CuI catalyst with a higher yield than the stepwise method. Quantum chemical calculations of synthesized compounds are performed by using M06-2X with 6-311+G(d,p) basis set in water, DFT calculations of the molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs), and the optimized geometry of the XRD values are compared with experimental values. All the synthesized novel isosteres molecules are investigated under molecular docking studies using MMP1 and MMP2 proteins, which showed all the molecules have the potential to heal pancreatic cancer. The most potent molecules among them are 3i and 3h due to their better docking scores. Furthermore, the molecules' pharmacokinetic (ADME) parameters have been observed to be effective in future biological evaluations of these compounds to be active.
  • Küçük Resim Yok
    Öğe
    Synthesis, crystal structure, Hirshfeld surface, computational and antibacterial studies of a 9-phenanthrenecarboxaldehyde-based thiodihydropyrimidine derivative
    (Elsevier, 2022) Huseynzada, Alakbar; Mori, Matteo; Meneghetti, Fiorella; Israyilova, Aygun; Tuzun, Gamze; Sayin, Koray; Chiarelli, Laurent R.
    We report herein the synthesis of a new biologically active 3,4-dihydropyrimidin-2(1H)-thione derivative ( 4 ) from 9-phenanthrenecarboxaldehyde, thiourea, and methyl acetoacetate by the Biginelli reaction. The structure of the synthesized compound was investigated by NMR spectroscopy, mass spectrometry, and elemental analysis. Moreover, to gain insight into the conformation and crystal packing, the structure of the novel dihydropyrimidine was also studied by single-crystal X-ray diffraction. The Hirshfeld surface and contact enrichment analyses were used to better understand the molecular interactions. Considering the biological activity of dihydropyrimidines, the antibacterial effect of the synthesized compound was evaluated against A. baumanii, E. coli, P.aeruginosa, K. pneumoniae, and S. aureus; interestingly, high activ-ity was detected against S. aureus. Additionally, computational studies were performed using the Gaussian package and the Maestro Schrodinger programs, and the theoretical IR and NMR spectra of compound 4 were examined. Finally, an ADME/T analysis was performed to estimate the drug-likeness of the com-pound.(c) 2022 Elsevier B.V. All rights reserved.