Theoretical investigation of mercaptopurine drug adsorption on metal oxide nanoclusters: Perspective from drug delivery

Abstract

The authors of this work examine the electrical reactivity and sensitivity of nanostructures made of Zn12O12, Mg12O12, and Be12O12 to mercaptopurine (MP) in both gaseous and aqueous forms. They do their analysis using the density functional theory (DFT). The results show that the electrical characteristics of Zn12O12 and Mg12O12 nanoclusters are particularly sensitive to MP, suggesting that these nanoclusters may be a promising candidate for adsorption of this drug.The drug adsorption levels were ranked as MP/Zn12O12 (−37.54 kcal mol−1) > MP/Mg12O12(−29.87 kcal mol−1) > MP/Be12O12 (−22.42 kcal mol−1). In particular, in aqueous solutions, the compounds that were investigated shown great energetic attractiveness. The complexes’ electronic spectra from the UV–Vis examination showed a shift towards lower energy levels, which could imply a high binding affinity. To gain further insight into the drug and nanocluster binding characteristics, an analysis of atoms and molecules (AIM) was performed. The results revealed that Zn12O12 and Mg12O12 have the potential to efficiently transport MP for drug delivery purposes.