A comparative theoretical study on the interaction of pure and carbon atom substituted boron nitride fullerenes with ifosfamide drug

Abstract

Anticancer drug delivery is now becoming an important scientific challenge as it allows localizing drug release near the tumor cell and avoiding secondary side effects. Based on the density functional theory (DFT) calculations, the adsorption of Ifosfamide (IFO) on a series of pure B12N12 and carbon-doped boron nitride, including B12N6C6 and B6N6C12 fullerenes, was carried out both in vacuum and solvent (water) environment conditions by means of PBE-1 and M06-2X functionals and 6-311 + G (d,p) basis set. The most stable chemisorption state for the IFO was through phosphoryl group (−1.21 eV) onto the B12N12 in comparison with chloroalkyl (−0.35 eV) and nitrogen atom of oxazaphosphorine ring (−1.14 eV) groups. To compare both environments, the computed results indicate that the adsorption of IFO in the solvent environment is more stable on the B12N12 (−1.27 eV), B12N6C6 (−1.86 eV), and B6N6C12 (−1.99 eV) fullerenes than in the vacuum environment. Our computational simulations represent that the amount of IFO loading is higher for the fullerenes, on the other hand, the interaction energy of IFO with B6N6C12 is greater, which can reduce its release rate.