| Autor: |
Al-Harazie AG; Chemistry Department, Faculty of Education and Applied Sciences-Arhab, Sana'a University, Sana'a 1247, Yemen.; Chemistry Department, Faculty of Science, Mansoura University, Mansoura 35511, Egypt., Gomaa EA; Chemistry Department, Faculty of Science, Mansoura University, Mansoura 35511, Egypt., Zaky RR; Chemistry Department, Faculty of Science, Mansoura University, Mansoura 35511, Egypt., Abd El-Hady MN; Chemistry Department, Faculty of Science, Mansoura University, Mansoura 35511, Egypt. |
| Jazyk: |
angličtina |
| Zdroj: |
ACS omega [ACS Omega] 2023 Apr 04; Vol. 8 (15), pp. 13605-13625. Date of Electronic Publication: 2023 Apr 04 (Print Publication: 2023). |
| DOI: |
10.1021/acsomega.2c07592 |
| Abstrakt: |
A novel hydrazone ligand ( o -H 2 BMP) N -(benzo[ d ]thiazol-2-yl)-3-oxo-3-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)propanamide alongside its Cu(II), Cd(II), and VO(II) complexes were prepared and structurally characterized via various spectroscopic analyses (Fourier transform infrared spectroscopy, UV-visible spectroscopy, 1 H/ 13 C NMR spectroscopy, liquid chromatography coupled to mass spectrometry, and electron paramagnetic resonance spectroscopy) as well as by elemental analysis, thermal gravimetry analysis/differential thermal analysis, and magnetic moment measurements. Powder X-ray diffraction analysis was also performed for the free ligand and its metal complexes to determine the crystallographic structures and atomic spacing. It also provided information on unit cell dimensions and the average crystallite size. Furthermore, geometric optimization and computational studies were carried out by applying Gaussian (09) software based on density-functional theory coupled with the B3LYP functional and LANL2DZ/6-31+G(d,p) mixed basis set to evaluate some distinct features such as molecular electrostatic potential, E HOMO, and E LUMO . Moreover, electrochemical measurements were performed for Cu(II) in the absence/presence of the chelating agent to predict the effect of complexation interaction in the solution state study. As part of the biological examination, antioxidant and antimicrobial assays were conducted for each compound individually, in addition to cytotoxicity evaluations via MTT assays for all isolated complexes compared to the corresponding metal salts. The MOE (molecular operating environment) approach was also applied to model the interface between the isolated compounds and proteins that were expressed in breast cancer at the atomic level.
Competing Interests: The authors declare no competing financial interest.
(© 2023 The Authors. Published by American Chemical Society.) |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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