Density functional theory study towards capability of Ga-doped boron nitride nanosheet as a nanocarrier for 3-allyl-2 selenohydantoin anticancer drug delivery

Abstract

In this work, we studied the potential application of boron nitride nanosheet (BN nanosheet) as a carrier for 3-allyl-2-selenohydantoin (3-ASH) delivery using density functional theory (DFT) calculations. We detected that the 3-ASH interaction with the pristine BN nanosheet is weak (−5.02 kcal mol−1). So, the Al-doped and Ga-doped BN nanosheets were investigated for 3-ASH attachment. Ga-doped BN nanosheet showed good grafting as well as acceptable pH responsive release behaviors. Finally, the stimuli-response drug delivery system was investigated computationally for grafting and release of 3-ASH molecule from Se-doped BN nanosheet. It was demonstrated that Se-doped BN nanosheet can be considered as a good candidate for hydrogen peroxide triggered 3-ASH release.