The interaction between phosphorene oxide and the villin headpiece

Phosphorene, a novel member of the two-dimensional nanomaterial family, has been demonstrated a great potential in biomedical applications, such as photothermal therapy, drug delivery and antibacterial. However, phosphorene is unstable and easily oxidized in an aerobic environment. In this paper, using the larger-scale molecular dynamics simulations, we investigated the disruption of phosphorene oxide (PO) to the structure of a model protein, villin headpiece subdomain (HP35). It shows that the disruption of PO nanosheets to protein structure enhances with the increase of the oxidation concentration of PO, but the oxidation mode has almost no effect on the PO-HP35 interaction. At low oxidation concentration, PO is good biocompatibility to HP35. Oxygen atoms filled into the groove region in puckered surface of phosphorene enhances the dispersion interaction between phosphorene and HP35. Thus, oxidation enhances the destructive effect of phosphorene on the structure of HP35. These findings might shed light on understanding the biological toxicity of PO nanosheets and would be helpful for the future potential biomedical applications of PO nanosheets, such as nanodrugs and antibacterial agents.