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


Avci D., Dede B., Bahceli S., Varkal D.

REVISTA MEXICANA DE FISICA, vol.65, no.2, pp.106-115, 2019 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 65 Issue: 2
  • Publication Date: 2019
  • Doi Number: 10.31349/revmexfis.65.106
  • Title of Journal : REVISTA MEXICANA DE FISICA
  • Page Numbers: pp.106-115

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, H-1 and C-13 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 and beta-ketoacyl-acyl carrier protein synthase 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.