Adsorption Characteristics of the Anticancer Drug Hydroxyurea with Armchair BN Graphene Nanoribbons Containing and Lacking Vacancy Defects: Insight via DFT Calculations

Abstract

The identification of suitable nanocarriers for drug delivery has been a constant area of research and development. Two-dimensional nanomaterials based on graphene have been presented and proven as drug carriers in this instance. In this study, we employed calculations from density functional theory to examine the electronic and adsorption properties of the commonly administered anticancer medication hydroxyurea (HU) on armchair BN graphene nanoribbons with and without vacancy defects. The band gap of the structures, both with and without the presence of an anticancer drug, exhibits semiconductor behavior, with the exception of ABNNR which initially exhibits insulator behavior with a 6.009 eV energy gap, but upon interaction with the HU molecule, the energy disparity diminished to 4.72 eV. With an E_ads = − 1.079 eV, the adsorption energy of the HU drug molecule on ABNNR-V_N is significantly greater than that of the other complex structures. Based on the computed structural and electronic characteristics, it has been determined that HU/ABNNR-V_N exhibits a greater propensity for HU molecule adsorption in comparison to alternative structures.