Abstract

AVCı, D.; DEDE, B.; BAHCELI, S.  and  VARKAL, D.. A heterocyclic compound 5-acetyl-2,4-dimethylthiazole, spectroscopic, natural bond orbital, nonlinear optical and molecular docking studies. Rev. mex. fis. [online]. 2019, vol.65, n.2, pp.106-115.  Epub Apr 17, 2020. ISSN 0035-001X.  https://doi.org/10.31349/revmexfis.65.106.

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 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.

Keywords : 5-Acetyl-2,4-dimethylthiazole; FT-IR and UV-vis spectroscopies; 1H and 13C NMR chemical shifts; DFT method; molecular docking; 07.60.Rd; 33.20.Tp; 31.15.E-; 42.65.-k.

        · text in English     · English ( pdf )