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

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.