Graphene and its derivatives have been widely used in the fields ranging from energy to biomedicine because of its peculiar physical and chemical properties. However,limited attention has been paid to potential hazards of graphene to organisms and environments. In this study,the interaction between graphene and the promoter region of p53 gene (p53-DNA) was investigated using molecular dynamics simulation (MD) technology and spectroscopic methods based on the combination of UV-vis absorption,DNA melting point test and fluorescent spectra,followed by the illustration of the interaction mechanism. MD results showed that some aromatic moieties of graphene could intercalate into the p53-DNA base pairs,which relied on pi-pi stacking interaction between aromatic moieties of graphene and p53-DNA base,and the other parts of graphene could further combine with p53-DNA by groove binding. Moreover,spectroscopic tests exhibited that graphene could increase the melting point (T_m) of p53-DNA and lead to static fluorescence quenching of EB-DNA system,suggesting that graphene was indeed able to bind with p53-DNA. Meanwhile,the ascent of absorbance of 260 nm was found in the p53-DNA as a result of the combination of graphene and p53-DNA,which meant graphene posed some effect on the double helix structure of p53-DNA. In conclusion,the mechanism of interaction between graphene and p53-DNA was investigated at molecular level in this study,which contributed to a further understanding of the toxicological effects of graphene
