A heterocyclic compound 5-acetyl-2,4-dimethylthiazole, spectroscopic, natural bond orbital, nonlinear optical and molecular docking studies

• D. Avcı ^[1] ; B. Dede ^[2] ; S. Bahçeli ^[2] ; D. Varkal ^[2]
  1. [1] Sakarya University

     Sakarya University

     Turquía

     
  2. [2] Süleyman Demirel University

     Süleyman Demirel University

     Turquía

     
• Localización: Revista Mexicana de Física, ISSN-e 0035-001X, Vol. 65, Nº. 2, 2019, págs. 106-115
• Idioma: inglés
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• Resumen

  • In this work, the 5-acetyl-2,4-dimethylthiazole (C_(7)H_(9)NSO) molecule was studied by using the experimental UV-vis (in three different solvents) and FT-IR spectral results and theoretically using DFT calculation method. The calculated molecular geometric parameters, vibrational wavenumbers, HOMO-LUMO energies, ^(1)H and ^(13)C NMR chemical shift values, natural bond orbitals and nonlinear optical properties of the 5-acetyl-2,4-dimethylthiazole (C_(7)H_(9)NSO) molecule at the B3LYP/ and HSEH1PBE/6-LanL2DZ levels of the theory. The spectral results obtained from the quantum chemical calculations of the title compound are in a good agreement with the experimental results. Additionally molecular docking studies were carried out to show vascular endothelial growth factor (VEGFR-2) and β-ketoacyl-acyl carrier protein synthase III (KAS III) inhibitory effect of 5-acetyl-2,4-dimethylthiazole. Molecular docking studies indicated that, 5-acetyl-2,4-dimethylthiazole has potency to be used as an antiproliferative and antibacterial agent.