Molecular insights into the functionalization of Au13 nanocluster with mercaptopurine anti-cancer drug

Abstract

The exploration of formation of biomolecule-nanostructures complexes is vastly fascinating and fortunes the coherent growth and fabrication of nano-materials such as nanosensors and nanocarriers. In the present study, DFT-D3 calculations were performed to explore the possible formation of a complex between mercaptopurine and Au13 cluster. After complete structural optimization of interacting molecules at various interaction ways, we found that mercaptopurine bounded strongly to the gold cluster surface through its N and S chemical sites. The estimated interaction energy (-59.505 kcal/mol) and bonding distances demonstrated that the interaction was typical for the chemisorption. The interaction nature analysis obtained by AIM theory showed that the bonding properties were determined to be primarily covalent and has also a high polar characteristic. These computational findings present appreciated information about the interaction properties of biomolecule and gold cluster and its application as nanocarrier and nanosensor.