Turquía
Turquía
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.
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