Theoretical study of boron nitride nanotubes as drug delivery vehicles of some anticancer drugs

Due to the toxicity and resistance of the anticancer drugs, various methods were employed to improve their efficacy in cancer treatment. Studies illustrated that these drugs could bind to the boron nitride nanotubes (BNNTs) surface stably with non-covalent interactions. The drugs can then be delivered directly into the cells for cancer treatment. Since the BNNTs are biocompatible and non-toxic, they can act as fine drug delivery vehicles of these anticancer drugs to deliver them directly to the target cells. In this article, the interaction mechanisms of BNNTs with some brain anticancer drugs were studied by means of density-functional theory methods. The non-covalent interactions between the BNNTs and drugs which are essential to the delivery process were analyzed in detail. With the NCI index analysis which provides a visual interpretation of the noncovalent interaction regions, the strength and type of interaction between the drug and BNNTs are characterized. Results show the adsorption energies of the drugs molecules in the inner surface are significantly larger than the outer surface, which is due to the confinement effect and the different curvature of the tube surface. The analyses of density of states, molecular orbitals show that the electronic properties of BNNTs are maintained with minor changes. It is believed that these studies can contribute to the understanding the interaction between the drug molecules and BNNTs and boost the development of the BNNT-based drug delivery devices.