DFT Calculations and Molecular Dynamics Simulation Study on the Adsorption of 5-Fluorouracil Anticancer Drug on Graphene Oxide Nanosheet as a Drug Delivery Vehicle

In this work, we have studied the calculations for the interaction of 5-fluorouracil (5-FU) anticancer drug with graphene oxide nanosheet (GONS) using density functional theory (DFT) and molecular dynamics (MD) simulation. The structural and electronic properties of 5-FU molecule interacting with GONS are investigated by DFT methods. The process of 5-FU drug adsorption on different functional groups of GONS is exothermic and the optimized geometries are stable. The interaction energy values indicate that 5-FU molecule can be physically adsorbed on the GONS. It is found that at the most stable structure of 5-FU/GONS complexes, the hydrogen bond (HB) interactions between 5-FU molecule and the functional group of GONS predominate. As well as, the reliable assessment of dynamics drug adsorption on the GO surface is examined by complementing traditional analyses of MD simulations in the water solution at various temperatures (250, 300, 350 and 400 K). MD simulation results show that 5-FU drugs are strongly adsorbed on the Graphene oxide surface by increasing the temperature from 250 to 400 K, as reflected by the most negative van der Waals (vdW) interaction energy and a high number of hydrogen bonds between GONS and drug molecules.