| Journal: | Revista mexicana de física |
| Database: | PERIÓDICA |
| System number: | 000438744 |
| ISSN: | 0035-001X |
| Authors: | Avci, D1 Dede, B2 Bahceli, S2 Varkal, D2 |
| Institutions: | 1Sakarya University, Faculty of Arts and Science, Sakarya. Turquía 2Suleyman Demirel University, Faculty of Arts and Science, Isparta. Turquía |
| Year: | 2019 |
| Season: | Mar-Abr |
| Volumen: | 65 |
| Number: | 2 |
| Country: | México |
| Language: | Inglés |
| Document type: | Artículo |
| Approach: | Analítico, teórico |
| English abstract | In this work, the 5-acetyl-2,4-dimethylthiazole (C 7H 9NSO) 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 (C 7H 9NSO) 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 β-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 |
| Disciplines: | Física y astronomía |
| Keyword: | Física, 5-acetil-2,4-dimetiltiazol, Espectroscopía, Desplazamientos químicos de RMN, Método DFT, Acoplamiento molecular |
| Keyword: | Physics, 5-Acetyl-2,4-dimethylthiazole, Spectroscopy, NMR chemical shifts, DFT method, Molecular docking |
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