Theoretical investigation on 5–fluorouracil anti–cancer drug adsorption on Sc– and Ti–doped armchair and zigzag boron nitride nanotubes

Abstract

The application of nanomaterials as a drug delivery system for anticancer is now becoming an important for control drug release near the tumor cell. Herein, the adsorption properties of 5–fluorouracil (5FU) drug on pristine armchair and zigzag single wall boron nitride nanotubes (BNNT) and their doping with Sc or Ti atom in gas phase and water solution conditions were investigated through density functional theory calculations. The interactions of 5FU molecule and BNNTs on the geometrical stabilities, adsorption abilities and electronic properties were also determined and discussed. The calculations reveal that there are shorter adsorption distance, higher adsorption ability, higher solubilities, and larger charge transfer when 5FU molecule is adsorbed on Sc– and Ti–doped BNNTs in comparison with adsorptions on pristine BNNT. According to the results, the doping of transition metal atom is improved the reactivity of BNNTs toward 5FU molecule. Thermodynamic analyses demonstrate that interactions between 5FU molecule and Sc– and Ti–doped BNNTs are exothermic and spontaneous processes. The recovery time is attained to be 272.63 s for the 5FU desorption from the Ti doping on N site of armchair BNNT. The electronic properties reveal that after 5FU adsorption, the energy gap and density of state of Sc– and Ti–doped BNNTs are clearly changed than that of pristine BNNT, which suggests that Sc and Ti doping is improved the sensitivity of BNNTs to 5FU molecule. Therefore, Sc– and Ti–doped BNNTs can be a good candidate for sensors or catalyst to adsorb and detect 5FU molecule for drug delivery system in the nanomedicine domain.