Theoretical study of encapsulation of Floxuridine anticancer drug into BN (9,9-7) nanotube for medical application

Abstract

Due to the toxicity and resistance of anticancer drugs, various methods have been investigated to improve their effects in cancer treatment. Since boron nitride nanotubes (BNNTs) are biocompatible and nontoxic, they can act as fine drug delivery vehicles of these anticancer drugs to deliver them directly to the target cells. In this research encapsulation of Floxuridine as anticancer drug into the boron nitride nanotube (9,9-7) are investigated using density functional theory (DFT). Analysis of the adsorption energy reveals that the encapsulation process is favorable. Furthermore, the strengths of the bonds of the system are estimated by energetic, geometric and molecular orbital descriptors. Some analyses have been made to explore any change in binding characteristics of the drug molecule after encapsulation to nanotube. The interaction effects of Floxuridine drug and boron nitride nanotube (9,9-7) on the electronic properties, chemical shift tensors and natural charge was also determined and discussed. It is believed that these studies can contribute to the understanding of the interaction between the drug molecule and BNNT and to the development of BNNT-based drug delivery devices.

Graphical Abstract

Keywords:

• Boron nitride nanotubes
• DFT
• non-covalent interactions
• Floxuridine
• encapsulated anticancer drug