▎ 摘　　要

In this study, the molecular dynamics (MD) simulations are applied to elucidate the mechanisms governing the dynamics and binding strength of Tegafur (TG) anticancer drug interacting with two-dimensional carbon-based nanomaterials including hydroxyl (G-OH) and carbonyl (G-CO) functionalized Graphene nanosheets as well as Graphene oxide (GO). It is found that Tegafur drug exhibits the strongest affinity for the adsorption on Graphene oxide in terms of van der walls (vdW) amount energy. Furthermore, the total number of hydrogen bonding (HB) for the interaction of TG drug with GO is more than those with G-OH and G-CO models which be associated with maximum number of contacts between Tegafur molecules and Graphene oxide and higher stability. Based on these results, selection of Graphene oxide nanosheet as the suitable nano-carrier plays an important role in the greater effectiveness of TG drug with further experimental and theoretical investigations of nanoscale drug delivery systems.