Yazar "Yesilbag, Semanur" seçeneğine göre listele

Listeleniyor 1 - 2 / 2
  • [ X ]
    Öğe
    Synthesis, spectroscopic, X-ray diffraction, molecular modelling and ADME Studies of (E)-2-(((4-bromo-2-(trifluoromethyl)phenyl)imino) methyl)-6-methoxyphenol
    (Elsevier, 2025) Kalkan, Selami; Yesilbag, Semanur; Kelessglu, Zeynep; Guzel, Enis; Agar, Erbil; Yavuz, Metin
    The title compund is characterized by single-crystal X-ray diffraction, FT-IR, UV-Vis and NMR analyses. The molecular geometry and spectroscopic analyses (UV-Vis, 1HNMR , 13CNMR and vibrational frequencies) in the ground state have been calculated by using the density functional hybrid function of DFT/B3LYP/6-311G(d,p) basis set. The presence and species of the intra-molecular hyperconjugative interactions are studied by NBO study. Moreover, molecular orbitals, molecular electrostatic potential (MEP), chemical activity parametrs and Fukui function analyses are determined with the computational method. Hirshfeld surface (HS) analysis followed by two-dimensional fingerprint plots provides insights into the intermolecular interactions within the crystalline structure. ADME analysis is to access the physicochemical properties, lipophilicity values, pharmacokinetic properties, liquid solubility data, medicinal chemistry and drug similarity data obtained for the ligand. Also, in the molecular docking study, the interaction between the studied compound structure and Tyrosine-protein kinase (SYK) is investigated. The selected protein (SYK) is chosen because it provides control and change of cell functions and plays an important role in the development of cancer and the spreads of cancerous cells to other regions directly or through blood and lymph vessels. In the biological activity analysis, the extracts prepared in solvent were tested against the microorganism Bacillus subtilis.
  • [ X ]
    Öğe
    Synthesis, structural studies, Hirshfeld surface analysis, and molecular docking studies of a thiophene-based Schiff base compound
    (Elsevier, 2022) Kansiz, Sevgi; Azam, Mohammad; Basili, Taskin; Meral, Seher; Aktas, Feyzi Alkim; Yesilbag, Semanur; Min, Kim
    A novel nitrothiophene derivative, (( Z )- N -(4-nitrophenyl)-1-(5-nitrothiophen-2-yl)ethan-1-imine, NNPEI, was synthesized by a condensation reaction and characterized by FT-IR, UV-Vis., 1 H-NMR and 13 C-NMR spectroscopy, and single-crystal X-ray crystallography. The structure was further confirmed by theoretical studies using the DFT/B3LYP method with LanL2Z basis set. The experimental results agree well with the findings of theoretical studies. The chemical reactivity and kinetic stability of molecular compounds are determined using the molecular frontier orbitals, HOMO and LUMO. Hirshfeld surface analysis was used to measure different interactions, revealing that the main contributions to the crystal packing come from the interactions O ...H/H ...O (42%), C ...H/H ...C (9.5%), H ...H (8.9%), S ...H/H ...S (7.9%) and N ...H/H ...N (6.3%). Furthermore, molecular docking was used to investigate the binding interactions between MCL1 and NNPEI to choose possible conformation.