Molecular Dynamics Simulation of the Interaction between Graphene Oxide Quantum Dots and DNA Fragment

Abstract

Due to their excellent physical properties, graphene oxide quantum dots (GOQDs) are widely used in various fields, especially biomedicine. However, due to the short study period, their biosafety and potential genotoxicity to human and animal cells are not well elucidated. In this study, the adsorption of GOQDs with different concentrations and oxidation degrees on DNA was investigated using a molecular dynamics simulation method. The toxicity to DNA depended on the interaction mechanism that GOQDs adsorbed on DNA fragments, especially in the minor groove of DNA. When the number of the adsorbed GOQDs in the minor groove of DNA is small, the GOQD inserts into the interior of the base pair. When there are more GOQDs in the minor groove of DNA, the base pairs at the adsorption sites of DNA unwind directly. This interaction way damaged the double helix structure of DNA seriously. We also compare the different functional groups of -1COOH. The results show that the interaction energy between 1COOH-GQD and DNA is stronger than that between 1OH-GQD and DNA. However, the damage to DNA is the opposite. These findings deepen our understanding of graphene nanotoxicity in general.