| Autor: |
Semiha Bahçeli, Döndü Varkal, Davut Avcı, Bülent Dede |
| Přispěvatelé: |
Avci, D, Dede, B, Bahceli, S, Varkal, D, Sakarya Üniversitesi/Fen-Edebiyat Fakültesi/Fizik Bölümü, Avcı, Davut |
| Jazyk: |
angličtina |
| Rok vydání: |
2019 |
| Předmět: |
|
| Popis: |
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. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
|
