Nanostructures of boron nitride: A promising nanocarrier for anti-cancer drug delivery

Abstract

Within this study, we investigate the interaction of the hydroxyurea molecule with a boron nitride nanocone (BNC), a boron nitride nanosheet (BNS), and a boron nitride nanotube (BNT) as nano-structures for the purpose of drug delivery by performing DFT computations. DFT computations on the models under study are performed by considering gas and water phases. Based on the adhesion energy values, we obtain a stabilized complex of hydroxyurea and BNC, BNS and BNT in the gas and water phases. The negative values of adhesion energy demonstrate that the reaction is exothermic. Based on the results of the QTAIM, the electron density values in the bond critical points are positive and low in all hydroxyurea-bonding complexes. Based on the calculational results, there are weak interaction forces for the significant and efficient release of hydroxyurea from the carriers at target sites. The impact of molecular adhesion upon the electronic attributes of BNC, BNS and BNT is examined by investigating the density of states, and based on the results, BNC is nearer to the Fermi energy compared to BNS and BNT. The adhesion energy values are higher in the gaseous phase compared to the water phase, which indicates that the interaction of the molecule with BNC, BNS and BNT is stronger in the gaseous phase. The interaction of hydroxyurea with BN stronger than its interaction with BNS and BNT based on the adhesion energy values. Following the adhesion of hydroxyurea, ΔEg was – 1.56 eV, −0.16 eV, and −0.12 eV for BNC, BNS, and BNT, respectively, which showed the higher sensitivity of BNC compared to BNS and BNT. Based on the computations, BNC, BNS, and BNT can be used as a promising carrier for hydroxyurea.