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The assessment of drug delivery performance of fabricated pristine XC 3  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 XC 3  monolayers was considered and adsorption energies were computed. The adsorption of hydroxyurea on the XC 3  monolayers highly depends on the elemental group of X. The BC 3  monolayer has stronger adsorption of hydroxyurea drug than the NC 3  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 BC 3  monolayer in an aqueous solution are more vital than the NC 3  monolayer. The capability of an XC 3  monolayer as a vehicle for hydroxyurea drug to treat malignant growth affirmed.

Potential application of XC 3 (X = B, N) nanosheets in drug delivery of hydroxyurea anticancer drug: a comparative DFT study