Open Access
Journal of Molecular Liquids, volume 326, pages 115277
Synthesis and characterization of Fe(III), Pd(II) and Cu(II)-thiazole complexes; DFT, pharmacophore modeling, in-vitro assay and DNA binding studies
Ahmed M. Abu-Dief
1, 2
,
Nashwa M. El-Metwaly
3, 4
,
Seraj Omar Alzahrani
1
,
Fatmah Alkhatib
5
,
Matokah M Abualnaja
5
,
Tarek El Dabea
6
,
Mahmoud A. A. El-Remaily
6
1
2
Chemistry Department, Faculty of Science, Sohag University, Sohag, -82534, Egypt
|
4
Chemistry Department, Faculty of science, Mansoura University, Mansoura, Egypt
|
6
Chemistry Department, Faculty of Science, Sohag University, Sohag 82534, Egypt
|
Publication type: Journal Article
Publication date: 2021-03-01
Journal:
Journal of Molecular Liquids
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 6
ISSN: 01677322, 18733166
Materials Chemistry
Electronic, Optical and Magnetic Materials
Physical and Theoretical Chemistry
Spectroscopy
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Abstract
New pharmacologically active complexes were prepared from Pd (II), Fe (III), and Cu (II)ions with 2-amino-6-oxo-3-(piperidinylamidino)-4-(4methoxyphenyl)-6,7-dihydro-pyrano[2,3-d]-5,7thiazol ligand (MPTP). The ligand acted as neutral bidentate with the metals via NH and NH2 groups. FT-IR spectra, CHN-analysis, TGA, UV–Vis, molar conductance and 1H &13C NMR spectra were used to characterize the new compounds. Also stability constant of MPTP-complexes was identified in solution and pH-profile indicates high stability of complexes. Computational study was implemented to extract significant features for MPTP and its complexes. In addition to, essential maps were demonstrated over formulated chk-file. In-silico assay was executed by two different approaches over compounds to evaluate their biological behavior and degree of interaction with biological systems, before practical application. MPTPPd complex displayed priority in interaction with amino acid residues and drug-like feature. In-vitro assay was then carried out for compounds against different microbes and MPTPPd and MPTPCu showed high antimicrobial activity. Also, their cytotoxic behavior was examined against MCF-7, HCT-116, and HepG2 carcinoma cell lines, high cytotoxicity was clearly recorded with MPTPPd and MPTPCu complexes. Furthermore, antioxidant activity was examined and the complexes exhibited high reactivity with trapping free radicals. The interaction of metal chelates with DNA was detected by gel electrophoreses, viscosity and spectral studies. Spectrophotometric titration and viscosity studies expose that each of tested complex is an avid binder to DNA. This may be due to enhanced hydrophobic & electrostatic interaction of aromatic rings. Finally, such complexes may be considered as a promising bioactive agents.
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Citations by publishers
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- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
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Abu-Dief A. M. et al. Synthesis and characterization of Fe(III), Pd(II) and Cu(II)-thiazole complexes; DFT, pharmacophore modeling, in-vitro assay and DNA binding studies // Journal of Molecular Liquids. 2021. Vol. 326. p. 115277.
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Abu-Dief A. M., El-Metwaly N. M., Alzahrani S. O., Alkhatib F., Abualnaja M. M., El Dabea T., El-Remaily M. A. A. Synthesis and characterization of Fe(III), Pd(II) and Cu(II)-thiazole complexes; DFT, pharmacophore modeling, in-vitro assay and DNA binding studies // Journal of Molecular Liquids. 2021. Vol. 326. p. 115277.
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TY - JOUR
DO - 10.1016/j.molliq.2021.115277
UR - https://doi.org/10.1016/j.molliq.2021.115277
TI - Synthesis and characterization of Fe(III), Pd(II) and Cu(II)-thiazole complexes; DFT, pharmacophore modeling, in-vitro assay and DNA binding studies
T2 - Journal of Molecular Liquids
AU - Abu-Dief, Ahmed M.
AU - El-Metwaly, Nashwa M.
AU - Alzahrani, Seraj Omar
AU - Alkhatib, Fatmah
AU - Abualnaja, Matokah M
AU - El Dabea, Tarek
AU - El-Remaily, Mahmoud A. A.
PY - 2021
DA - 2021/03/01 00:00:00
PB - Elsevier
SP - 115277
VL - 326
SN - 0167-7322
SN - 1873-3166
ER -
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@article{2021_Abu-Dief,
author = {Ahmed M. Abu-Dief and Nashwa M. El-Metwaly and Seraj Omar Alzahrani and Fatmah Alkhatib and Matokah M Abualnaja and Tarek El Dabea and Mahmoud A. A. El-Remaily},
title = {Synthesis and characterization of Fe(III), Pd(II) and Cu(II)-thiazole complexes; DFT, pharmacophore modeling, in-vitro assay and DNA binding studies},
journal = {Journal of Molecular Liquids},
year = {2021},
volume = {326},
publisher = {Elsevier},
month = {mar},
url = {https://doi.org/10.1016/j.molliq.2021.115277},
pages = {115277},
doi = {10.1016/j.molliq.2021.115277}
}