▎ 摘　　要

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 (NCI) analysis showed that the interaction between HU drug and PG-COOH was mainly the result of double hydrogen bonds. Frontier molecular orbital analysis and density of state (DOS) analysis showed that the HOMO-LUMO energy gap of PG-COOH decreased with the adsorption of HU drug. In addition, the calculation results of adsorption energy and solvation energy show that the solvation of HU/PG-OH and HU/PG-COOH complexes in aqueous solvent is spontaneous, and the water molecules adsorbed on HU drug complexes can stabilize the structure. Overall, the calculations proposed that PG-COOH is more suitable for HU drug carrier in vivo. HU/PG-COOH complex has high stability in both gas phase and aqueous solution, which can achieve the purpose of sustainably releasing HU drug in vivo. These findings contribute to the development of new drug transport systems based on modified carboxy porous graphene for the transport of anticancer drugs.