Toward functionalization of ZnO nanotubes and monolayers with 5-aminolevulinic acid drugs as possible nanocarriers for drug delivery: a DFT based molecular dynamic simulation.

We have investigated the interactions between a 5-aminolevulinic acid (ALA) drug and ZnO nanostructures including ZnO monolayers and ZnO nanotubes (ZnONTs) using density functional theory (DFT) calculations. In the context of the dispersion corrected Perdew-Burke-Ernzerhof (PBE) approach, the energetics, charge transfer, electronic structure and equilibrium geometries have been estimated. As ALA is adsorbed onto/into the ZnONTs and on the ZnO monolayer with interaction energies () of -2.