| dc.creator |
Varkal, D. |
|
| dc.creator |
Avci, D. |
|
| dc.creator |
Dede, B. |
|
| dc.creator |
Bahceli, S. |
|
| dc.date |
2019-03-01T00:00:00Z |
|
| dc.date.accessioned |
2021-12-03T12:02:58Z |
|
| dc.date.available |
2021-12-03T12:02:58Z |
|
| dc.identifier |
d0779f45-716e-4de4-afed-ac5524083971 |
|
| dc.identifier |
10.31349/revmexfis.65.106 |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/d0779f45-716e-4de4-afed-ac5524083971/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/95011 |
|
| dc.description |
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. |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
A heterocyclic compound 5-acetyl-2,4-dimethylthiazole, spectroscopic, natural bond orbital, nonlinear optical and molecular docking studies |
|
| dc.type |
info:eu-repo/semantics/article |
|