Molecular-level insights into the adsorption behavior of mercaptopurine, methimazole, temozolomide, and tioguanine drugs on the Au₃₂ nanocage: a DFT study

This communication concerns the adsorption behavior of mercaptopurine, methimazole, temozolomide, and tioguanine drugs on the cage-like Au 32 gold nanocluster. The adsorption strengths for all four drugs were found to be in the range of −18.13 to −29.48 kcal/mol in the gas phase and −13.93 to −23.13 kcal/mol in the aqueous phase. The electronic properties specifically the energy gap and chemical potential showed significant variations in the complex compared to the isolated Au 32 nanoclusters. The molecular electrostatic potential mapping revealed preferential hotspots for interactions mainly around the S, N, and O atoms in the drug molecules. Moreover, the characteristics of the interactions were analyzed using quantum theory of atoms in molecules (QTAIM) and non-covalent interaction (NCI) analysis.