In this study, density functional theory (DFT) was used to study the interaction between porous graphene nanosheets (PG), functionalized porous graphene nanosheets (PG-OH and PG-COOH) and HU anticancer drug, and to explore the effectiveness of functionalized porous graphene nanosheets as HU drug transport carrier. From the calculation results, it is found that HU drug tends to adsorb on the PG-COOH surface, and the existence of holes in nanosheets effectively improves the adsorption performance of graphene for HU drug. Non-covalent interaction ...
