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

Authors

  • D. Avcı Sakarya University
  • B. Dede Süleyman Demirel University
  • S. Bahçeli Süleyman Demirel University
  • and D. Varkal Süleyman Demirel University

DOI:

https://doi.org/10.31349/RevMexFis.65.106

Keywords:

5-Acetyl-2, 4-dimethylthiazole, FT–IR and UV-vis spectroscopies, 1H and 13C NMR chemical shifts, DFT method, molecular docking

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, 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.

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Published

2019-03-26

How to Cite

[1]
D. Avcı, B. Dede, S. Bahçeli, and and D. Varkal, “A heterocyclic compound 5-acetyl-2,4-dimethylthiazole, spectroscopic, natural bond orbital, nonlinear optical and molecular docking studies”, Rev. Mex. Fís., vol. 65, no. 2 Mar-Apr, pp. 106–115, Mar. 2019.

Issue

Vol. 65 No. 2 Mar-Apr (2019): Revista Mexicana de Física

Section

04 Atomic and Molecular Physics

License

Authors retain copyright and grant the Revista Mexicana de Física right of first publication with the work simultaneously licensed under a CC BY-NC-ND 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.