The assessment of drug delivery performance of fabricated pristine XC3 monolayers (X = B, N) forthe 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.
