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

D. Avcı, B. Dede, S. Bahçeli, and D. Varkal

Abstract


In this work, the 5-acetyl-2,4-dimethylthiazole (C7H9NSO)  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, 1H and 13C NMR chemical shift values, natural bond orbitals and nonlinear optical properties  of  the 5-acetyl-2,4-dimethylthiazole (C7H9NSO)  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.


Keywords


5-Acetyl-2,4-dimethylthiazole, FT–IR and UV-vis spectroscopies, 1H and 13C NMR chemical shifts, DFT method, molecular docking

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DOI: https://doi.org/10.31349/RevMexFis.65.106

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Revista Mexicana de Física

ISSN: 0035-001X

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