Theoretical investigation of the mechanism of phospholipid extraction from the cell membrane using functionalized graphene quantum dots

Abstract

Since their discovery as one of the most promising materials in the 21st century, nanomaterials have been widely studied by the scientific community, where their biosafety remains the most concerning issue. Therefore, understanding the interactions between nanomaterials and living organisms is important. In this study, the mechanism of phospholipid extraction from cell membranes using graphene quantum dots (GQDs) and graphene oxide quantum dots (GOQDs) was investigated through molecular dynamics (MD) simulations. Our simulation results showed that GQDs can rapidly extract phospholipid molecules from the cell membrane. However, for GOQDs, the ability to extract phospholipid molecules from the cell membrane is weak due to the presence of hydrophilic hydroxyl groups. According to our density functional theory (DFT) calculations, the binding energy of water molecules to GOQDs is strong, and it is difficult for phospholipid molecules to climb up GOQDs through dehydration.