DFT Study of the Structural and Electronic Properties of Selected Organogold(III) Compounds with Characteristic Anticancer Activity

Abstract

The limitless exploration for the discovery of potential drug candidates for cancer treatment has become a worldwide research priority. More importantly is the chemistry of gold(III) compounds, which has recently undergone intense scrutiny due to their outstanding cytotoxic properties as an emerging class of metal complexes. Herein, a quantum chemical study is presented to analyze the properties of some active organogold(III) complexes at the molecular level using different density functional theoretical methods and quality basis sets. The studied conceptual quantum chemical parameters proved to be significant in evaluating the selectivity, reactivity and stability of gold(III) complexes as potential anticancer moieties. Inter-ligand charge transfer was the predominated actions on investigating the density of state and ultraviolet visible spectra of these compounds. The theoretical 1H and 13C NMR chemical shift values were in agreement with experimental data. An important observation from these electronic calculations is that compounds having two C–Au bonds are very reactive and promising anticancer candidates. The outcome of this in silico study could serve as a useful material towards future design of new anticancer drug.