Boron nitride nanocluster as a carrier for lomustine anticancer drug delivery: DFT and thermodynamics studies

Abstract

Previous reports were shown that boron nitride nanostructures can be biocompatible and nontoxic. Therefore, interaction of lomustine as an anticancer drug with B12N12, B24N24, and Ga- and Al-doped B24N24 was investigated using density functional theory (DFT) to explore a new drug delivery system. All calculations were investigated by the B3PW91 method and 6-311G(d,p) basis set. It has been demonstrated that the interaction of lomustine with Ga- and Al-doped B24N24 is more stable than pure B12N12 and B24N24. Despite both Ga- and Al-doped B24N24 provide more negative adsorption energy, the electronic properties’ calculation was indicated Al-doped B24N24 sensitive to the drug adsorption. It is predicted that lomustine drug incorporating Al-doped B24N24 can be extended as a drug delivery system.