The simulation study of transport performance of HU drugs on functionalized graphene nanosheets based on the Density Functional Theory

[Display omitted] •In this work, density functional theory (DFT) was used to study and compare the adsorption behavior of HU anticancer drug with porous graphene nanosheets (PG) and modified porous graphene nanosheets (PG-OH and PG-COOH) in gas phase and water phase, and to study its drug loading performance as HU drug delivery carrier in vivo.•The results showed that the adsorption process of HU drug on the three carriers was an exothermic process, and all complexes were stable.•The adsorption energy of HU drug on PG-COOH surface was the highest (−26.10 kcal/mol), and the best adsorption site was the interaction between OH and CO groups of HU drug and COOH group on PG-COOH.•Compared with the adsorption results of HU drug by perfect graphene modified by COOH functional group, it is confirmed that the interaction between graphene and HU drug can be effectively enhanced by holes of appropriate size.•The results of dipole moment calculation showed that the modified -COOH functional group enhanced the solubility of PG in aqueous solvents, and the dipole moment of HU/PG-COOH complex was higher than that of PG-COOH, which was more conducive to the transport of PG in human environment.•The non-covalent interaction (NCI) analysis showed that the dihydrogen bond between HU drug and PG-COOH was responsible for the higher stability of HU/PG-COOH complex during drug transportation.•The calculation results of adsorption and solvation energies of HU/PG-OH and HU/PG-COOH complexes in aqueous solvents show that the water molecules attached to the complexes can enhance the stability of the complexes in aqueous solvents.•Overall, the results suggest that PG-COOH can effectively serve as an in vivo delivery vector for HU drugs in various cancers. 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 s