Abstract :One of the main steps to realize targeted treatment is to build up effective target drug delivery nanosystems. Herein we present theoretical results, based on density functional theory, which demonstrate the potentiality of functionalization of perfect 2D nanomaterials (i.e., graphene and boron nitride nanoflakes) with anticancer molecule. Our first observations have confirmed that a perfect nanoflake blocked any chemical reaction onto them and could only transport physically active drug. Moreover, on defective surface, the resulting chemical attachment of an azomethine plus subsequent drug (like an anticancer Pt(IV) complex as cisplatin molecule) onto these materials via a cycloaddition process show the formation of a five membered ring. Moreover, the electronic activity and the structure of the drug are conserved in the most stable configuration, which means that the drug could delivered through this platform according to a supplementary target ligand.