Synthesis, structure, computational, antimicrobial and in vitro anticancer studies of copper(II) complexes with N,N,N′,N′-tetrakis(2-hydroxyethyl)ethylenediamine and tris(2-hydroxyethyl)amine.

The present work consists of synthesis, structural characterization, spectral, density functional theory (DFT), antimicrobial, and anticancer studies of two copper(II) complexes, [Cu(THEEN)(DNB)](DNB) (1) and [Cu(TEAH3)2](DNB)2(2). In these complexes, THEEN is N,N,N′,N′-tetrakis(2-hydroxyethyl)ethylenediamine, a tetrapodal ligand, and TEAH3is tris(2-hydroxyethyl)amine, a tripodal ligand, and the counter-anion is 3,5-dinitrobenzoate (DNB−). X-ray crystallography studies reveal that both complexes have distorted octahedron geometries. DFT studies have been performed to calculate structural parameters, vibrational bands, and energy gaps of frontier orbital (HOMO-LUMO) with B3LYP/6–31G*/LANL2DZ level of theory using DMSO as solvent. The theoretical and crystallographic analyses are consistent. Antimicrobial studies have been performed with new copper(II) complexes against Gram(+) bacteria (Staphylococcus aureus), Gram(−) bacteria (Serratia marcescens,Sphingobium japonicum,andStenotrophomonas maltophilia) and fungal species (Candida albicans,Aspergillus niger,andSaccharomyces cerevisiae). The copper(II) complexes have also shownin vitrocytotoxicity on MCF-7, HCT-116, and HL-60 human cell lines. This study demonstrates that2was active against MCF-7 cell lines with IC50of 23 μg/mL. The present work consists of synthesis, crystal structure, DFT studies, antimicrobial, and anticancer activities of [Cu(THEEN)(DNB)](DNB) (1) and [Cu(TEAH3)2](DNB)2(2). Both complexes have distorted octahedron geometries with Jahn–Teller distortion. The theoretical and crystallographic analyses are consistent with each other. [ABSTRACT FROM AUTHOR]