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Spectral, modeling and biological studies on a novel (E)-3-(3-bromo-4-methoxyphenyl)-1-(thiazol-2-yl)prop-2-en-1-one and some bivalent metal(II) complexes
被引：4
|作者：
Johnson, Jino
Yardily, A.
[1
]
机构：
[1] Scott Christian Coll Autonomous Nagercoil, Dept Chem, Nagercoil 627012, Tamil Nadu, India
关键词：
Chalcone ligand;
Metal(ii) complexes;
DFT;
Molecular modeling;
Bioactivity;
ANTIMICROBIAL ACTIVITY;
CHALCONE;
LIGANDS;
NI(II);
CU(II);
CO(II);
DFT;
D O I：
10.1016/j.molstruc.2021.130991
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ;
081704 ;
摘要：
A thiazole-based chalcone ligand (E)-3-(3-bromo-4-methoxyphenyl)-1-(thiazol-2-yl)prop-2-en-1-one(BMTP) and its Co(II), Ni(II), Cu(II) and Zn(II) complexes have been synthesized. The synthesized compounds were characterized by elemental analyses, FT-IR, NMR, mass, molar conductance, UV- Vis, magnetic susceptibility, and thermal techniques. The title compounds were optimized with Density Functional Theory (DFT) computations. The Lewis base character of BMTP, flexibility towards metal ions, structural stabilization on coordination, molecular orbital interactions, quantum chemical descriptors, and vibrational frequencies were evaluated. The compounds were screened for antimicrobial activity against Escherichia coli, Staphylococcus aureus, Pseudomonas aeruginosa, Bacillus subtilis, Aspergillus flavus and Candida albicans. Metal complexes exhibit higher microbial toxicity than the free ligand. The molecular docking interactions were found to be in good agreement with the experimental microbial activities. (c) 2021 Elsevier B.V. All rights reserved.
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页数：13
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