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

Abstract

GQDs can rapidly extract phospholipid molecules from cell membrane in molecular dynamics simulation. Due to the presence of hydrophilic hydroxyl groups on the surface of GOQDs, the ability to extract phospholipid molecules from the cell membrane is weak.

Graphene Quantum Dots Nonmonotonically Influence the Horizontal Transfer of Extracellular Antibiotic Resistance Genes via Bacterial Transformation

“…[ 39 ] By using molecular dynamics simulations and microscopic methods, researchers found that graphene‐based materials (including GQDs) can directly bind to lipids via a dispersion interaction and then extract phospholipids from the cell membrane, thus leading to pore formation or integrity breakage on the cell envelope of both eukaryotic and prokaryotic cells. [ 101–103 ] This mechanism should be considered in future studies.…”

Graphene-Based Nanomaterials and Their Interactions with Lipid Membranes

“…Using a surface-pressure–area isotherm, Li et al demonstrated that the interaction is governed by the electrostatics between the polar headgroup of phospholipids and GO (Figure a) . By MD simulations, Zhang et al calculated the electrostatic interaction energy among graphene quantum dots (GQDs), graphene oxide quantum dots (GOQDs), and the cell membrane . They have shown that with increasing degree of oxidation of GOQDs, the electrostatic interaction increases, and in a highly oxidized state, the synergy between the two was not able to separate phospholipid molecules from the cell membrane (Figure b).…”

“…60 By MD simulations, Zhang et al calculated the electrostatic interaction energy among graphene quantum dots (GQDs), graphene oxide quantum dots (GOQDs), and the cell membrane. 78 They have shown that with increasing degree of oxidation of GOQDs, the electrostatic interaction increases, and in a highly oxidized state, the synergy between the two was not able to separate phospholipid molecules from the cell membrane (Figure 11b). With graphene being hydrophobic in nature, electrostatic interactions are not that prominent; rather, other short-range forces drive the interaction.…”

“…In a different study, Zhang et al reported that GQDs and GOQDs possess the ability to adsorb phospholipid molecules from the stable structure of the cell membrane (Figure 11d-e). 78 van der Waals forces significantly influence the interaction, highlighting their pivotal role in mediating the binding between nanomaterials and phospholipids in the cellular environment.…”

Theoretical Evaluation of Potential Cytotoxicity of Graphene Quantum Dot to Adsorbed DNA

“…Besides experiments, molecular dynamics (MD) simulations have been extensively applied to investigate the interaction between biomolecules and nanomaterials in recent years [ 40 , 41 , 42 ]. For example, Zhao et al [ 43 ] used MD simulation to study the interaction between DNA fragments and the surface of graphene in an aqueous solution and found that the structure of double-stranded DNA (dsDNA) would be destroyed during the adsorption process on the graphene surface.…”