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

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.