The potential application of BC3 graphene-like monolayer as a drug delivery system for nitrosourea anticancer drug is investigated by using periodic DFT calculations. The proper orientation for the interaction of nitrosourea with BC3 nanosheet is determined and adsorption energies are calculated. In the most stable complexes, an oxygen atom of nitroso group of drug interacts with a boron atom of the BC3 nanosheet at 1.7 Å with an adsorption energy of −20.36 kcal/mol. Based on the fact that pH around cancer cells is lower than other cells, drug release to the expected target cell upon protonation was investigated. The magnitude of the calculated solvation energy reveals the solubility of the proposed drug in the aqueous medium surrounding the human organs. The results of the current study confirmed the capability of a BC3 monolayer as a drug delivery vehicle for nitrosourea to treat cancer.
