RESUMO
Phosphorene is a novel two-dimensional nanomaterial with a puckered surface morphology, which has broad potential application prospects in the fields of biology and medicine. Phosphorene nanosheets are easily oxidized and form phosphorene oxide (PO) in an aerobic environment, whose biological effect remains unknown. In this paper, using large-scale molecular dynamics simulations, we show that the PO nanosheets can penetrate into and destructively extract large amounts of phospholipids from the lipid membrane. The PO nanosheets with a higher oxidation concentration have less extraction of phospholipids, while its oxidation mode has no effect on the extraction of phospholipids. Moreover, inserting PO nanosheets into the lipid membrane can enhance the diffusion of phospholipids on the membrane. These findings can shed light on understanding/designing the membrane-nanomaterial interactions.
RESUMO
Recently, phosphorene, a novel two-dimensional nanomaterial with a puckered surface morphology, was shown to exhibit cytotoxicity, but its underlying molecular mechanisms remain unknown. Herein, using large scale molecular dynamics simulations, we show that phosphorene nanosheets can penetrate into and extract large amounts of phospholipids from the cell membranes due to the strong dispersion interaction between phosphorene and lipid molecules, which would reduce cell viability. The extracted phospholipid molecules are aligned along the wrinkle direction of the phosphorene nanosheet because of its unique puckered structure. Our results also reveal that small phosphorene nanosheets penetrate into the cell membrane in a specific direction which is determined by the size and surface topography of phosphorene and the thickness of the membrane. These findings might shed light on understanding phosphorene's cytotoxicity and would be helpful for the future potential biomedical applications of phosphorene, such as biosensors and antibacterial agents.
