Synthesis, structure, computational, antimicrobial andin vitroanticancer studies of copper(II) complexes with N,N,N′,N′-tetrakis(2-hydroxyethyl)ethylenediamine and tris(2-hydroxyethyl)amine

Abstract

The present work consists of synthesis, structural characterization, spectral, DFT, antimicrobial and anticancer studies of two copper(II) complexes, [Cu(THEEN)(DNB)](DNB) (1) and [Cu(TEAH 3 ) 2 ](DNB) 2 (2). In these complexes, THEEN is N,N,N′,N′-tetrakis(2-hydroxyethyl)ethylenediamine, a tetrapodal ligand, and TEAH 3 is 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. Density functional theory (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 and Stenotrophomonas maltophilia) and fungal species (Candida albicans, Aspergillus niger and Saccharomyces cerevisiae). The copper(II) complexes have also shown in vitro cytotoxicity on MCF-7, HCT-116 and HL-60 human cell lines. This study demonstrates that 2 was active against MCF-7 cell lines with IC 50 of 23 µg/mL.

Synthesis, Structural, Biological Evaluation, Molecular Docking and DFT Studies of Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II) Complexes bearing Heterocyclic Thiosemicarbazone ligand

“…As reported by Karlin and Zubieta (Eds. ), if the G > 4, the exchange interaction was insignificant due to local tetragonal axes that were aligned parallel. If the G < 4, the exchange interaction was reasonable and the local tetragonal axes were misaligned.…”

Synthesis And Characterization of N-((6-methylpyridin-2-yl)carbamothioyl)thiophene-2-carboxamide and Its Co(II), Ni(II) and Cu(II) Complexes: Calculating of Molecular Orbitals, Antioxidant and Antitumor Activities

“…Similarly, the researchers examined the antitumor properties of the Cu complex. They observed that the Cu complexes show good antitumor properties [31,32].…”

Insights of Tris(2-pyridylmethyl)amine as anti-tumor agent for osteosarcoma: experimental and in silico studies

“…Several tripodal amines have been investigated as anticancer agents, alone or bounded to metal centers [18,19,20,21,22,23,24,25,26,27,28,29]. The family of tetradentate tripodal amines have a general structure consisting of a central donor atom of nitrogen attached to three independent arms, each one also containing at least one methylene group and a donor atom.…”