Sequestering Ability of a Synthetic Chelating Agent towards Copper(II) and Iron(III): A Detailed Theoretical and Experimental Analysis

Abstract

In the continuous effort to identify selective chelators towards bioavailable and toxic metal ions, the potential selectivity of a novel N,O chelating ligand, recently synthesized and claimed to be able to bind to Cu(II) ions forming stable complexes while leaving unaltered the level of essential metal ions, was scrutinized using a combined theoretical and experimental approach. A multistep synthetic procedure was used to synthesize the ligand, whose chelating properties along with the stability of the complexes formed binding Cu(II) and, for comparison, Fe(III) ions were evaluated using potentiometric measurements and UV-Vis spectroscopy. DFT analysis allowed to disclose the structural characteristics of the formed complexes. In the plethora of all the possible structures, a selection of the most reliable ones was achieved by means of a stringent comparison between experimental and simulated UV-Vis spectra. The outcomes of the present investigation demonstrate that the Cu(II) sequestering ability of the ligand is smaller than that towards Fe(III). The strategy used here should allow to check the propensity of ligands in selectively binding metal ions.

A Boron-Containing Compound Acting on Multiple Targets Against Alzheimer’s Disease. Insights from Ab Initio and Molecular Dynamics Simulations

“…Copper is an essential metal ion for biological functions already present in the human body, whose imbalance can, however, become severely detrimental inducing cellular damage and resulting to be more toxic than the Fe­(III) ion. − In fact, it has been found that Cu­(II) plays a role in the pathogenesis of several neurological disorders . The studied ligand, II , may decrease Cu toxic effects acting as a chelator and, therefore, removing copper excess from biological environments.…”

The Vital Role Played by Deferiprone in the Transition of Thalassaemia from a Fatal to a Chronic Disease and Challenges in Its Repurposing for Use in Non-Iron-Loaded Diseases

“…A major section of pharmaceutical applications of L1 involves many categories of patients affected by metal intoxication in addition to iron [256,257]. These include the toxicity and modulation of essential metals, such as copper and zinc, and the toxicity of xenobiotic metals, such as aluminium, indium, gallium, uranium, americium, and plutonium, most of which are in competition with iron (Table 2) [48,111,[258][259][260][261]. The prospects of orally administered clinical applications of L1 in the detoxification of many of these xenobiotic metals, which are widely and routinely used, include radiolabelled gallium in clinical diagnostic procedures, and also uranium and plutonium used in warfare ammunition and in the nuclear industry, respectively [48,111].…”