Potential application of XC₃ (X = B, N) nanosheets in drug delivery of hydroxyurea anticancer drug: a comparative DFT study

Abstract

The assessment of drug delivery performance of fabricated pristine XC₃ monolayers (X = B, N) for the hydroxyurea anticancer drug was performed using periodic DFT calculations. The most stable direction for the adsorption of hydroxyurea drug over the XC₃ monolayers was considered and adsorption energies were computed. The adsorption of hydroxyurea on the XC₃ monolayers highly depends on the elemental group of X. The BC₃ monolayer has stronger adsorption of hydroxyurea drug than the NC₃ monolayer. Since pH around malignancy cells is lower than normal cells, we researched drug release around the cancerous cells upon protonation. The solvent energy and adsorption energies obtained for the BC₃ monolayer in an aqueous solution are more vital than the NC₃ monolayer. The capability of an XC₃ monolayer as a vehicle for hydroxyurea drug to treat malignant growth affirmed.

GRAPHICAL ABSTRACT

KEYWORDS:

• BC₃
• NC₃
• hydroxyurea
• anticancer drug
• drug delivery

Disclosure statement

No potential conflict of interest was reported by the author(s).