Abstract
Copper(II) carboxylate complexes are important in biological fields. In this study, five new dinuclear Cu(II) complexes having the general formulae [Cu2(Cl-PAA)2(DMSO)2] (1), [Cu2(Cl-PAA)2(phen)2] (2), [Cu2(Cl-PAA)2(bipy)2] (3), [Cu2(Cl-PAA)2(py)2] (4), [Cu2(Cl-PAA)2(Cl-Py)2] (5) were synthesized and characterized by FTIR and UV–Vis spectrophotometry. FTIR study supported the monodentate nature of the carboxylate in complexes 2 and 3 while bidentate bridging behavior of carboxylate was observed in complexes 1, 4 and 5. UV–Vis study revealed the presence of d-d transition in visible region, while charge transfer band was observed in ultraviolet region. Antimicrobial activities of complexes 1–5 were studied among which complexes 1, 2 and 4 showed good activities. The results of antioxidant assay demonstrated that free radical scavenging activity by Cu(II) complex containing 1,10-phenanthroline was higher compared to other complexes. All the synthesized complexes were optimized by DFT-d-based DMol3 module in Material Studio. After that, the quantum chemical parameters containing hardness, softness, and electrophilicity were calculated. Based on value of (ω), complex 2 showed the best biological activity that supported experimental studies. All complexes were investigated by molecular docking with cytochrome P450 14 alpha-sterol demethylase (1ea1), the docking findings demonstrated that complex 2 had the highest interaction with cytochrome P450 due to the biggest interaction energy of complex 2 as compared with other complexes. In addition, according to corrosion studies, complex 2 showed highest coating on the iron (110) surface protecting the iron from corrosion due to high adsorption value.
Published Version
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