Pure and Stone-Wales Defect Armchair Boron Nitride Graphene Nanoribbons as Anticancer Drug Delivery Vehicles: A Theoretical Investigation

This study’s methodology employs the pristine Armchair Boron Nitride Nanoribbons (ABNNR) and Armchair Boron Nitride Nanoribbons Stone–Wales (ABNNR-SW) defects as carriers for the fluorouracil (FU), Nitrosourea (NU), and Thiotepa (TP) anticancer medicines. Utilizing density functional theory (DFT), the electrical properties of the interaction of FU, NU, and TP anticancer drugs with ABNNR and ABNNR-SW defects were studied. Our results show that ABNNR exhibits isolator behavior with a 6.155 eV energy gap, while the ABNNR-SW defect exhibits semiconductor behavior with a 3.862 eV energy gap. In addition, the energy gap was significantly reduced after the interaction of medicinal molecules with ABNNR and the ABNNR-SW defect substrate. The non-covalent interactions between the ABNNR and ABNNR-SW defects and anticancer medicines, which are important to the delivery process, were investigated in depth. The adsorption energies of the NU and TP drug molecules on the ABNNR-SW defect are much greater than those of the other complex structures with the Eads, which are − 30.667 and − 30.473 eV, respectively. This is a consequence of the Stone-Wales impact on the ABNNR structure, according to the results. In terms of specific drug delivery and biomedicine, the recovery period value indicates that ABNNR-SW is more suitable as a carrier for the NU and TP drugs, respectively.