Targeted drug delivery along with the most negligible side effects, is the most important challenge in the designing of the novel anti-cancer drug delivery. Therefore, the interaction of Cu/Zn-doped boron nitride nanocages as the carrier for Mercaptopurine (MP) anti-cancer drug was studied by density functional theory calculations to design a novel carrier. The adsorption of MP drug on Cu/Zn-doped boron nitride nanocages is suitable energetically. In this study, electronic parameters and Gibbs free energy of complexes of Cu/Zn-doped boron nitride nanocages with two configuration MP drug (N and S) were investigated. In addition, CuBN has a short recovery time, but ZnBN has more selectivity for MP drug. It is predicted that the MP drug over both Cu/Zn-doped boron nitride nanocages can be used as a suitable drug delivery system. Configuration -S of MP drug in both nanocage is more appropriate than configuration -N. Analysis of frontier molecular orbitals, UV-VIS spectra and density of states plots of the designed complexes confirmed adsorption MP drug on Cu/Zn-doped boron nitride nanocages. This research predicted which Cu/Zn-doped boron nitride nanocages can be used as acceptable carriers for MP anti-cancer drug.Communicated by Ramaswamy H. Sarma.
Keywords: Mercaptopurine drug; doped boron nitride nanocage; drug delivery; time dependent-density functional theory (TD-DFT).