Interaction of functionalized graphene with cellular membranes: an in silico investigation of graphene-based nanovehicle toward biomedical applications

Nanomaterials, especially graphene derivatives, have become major tools in the biomedical area. Understanding the way that graphene interacts with component elements of biological systems, like biological membranes, is critical for the development of successful biomedical applications. The interaction mechanism of graphene sheets with a model cell membrane was investigated in this study using molecular dynamics (MD) simulations under three different conditions: pristine graphene (PG), carboxyl group-functionalized graphene (G-COOH), and amine group-functionalized graphene (G-NH2). The MD simulations demonstrated that functional groups on graphene surfaces improve their interaction with the head groups of the membrane. In 200 nanoseconds, PG reached equilibrium outside and near the phospholipid membrane. G-NH2 was positioned away from the model membrane’s surface, while G-COOH and G-NH2 also achieved equilibrium outside the membrane. It was shown by molecular dynamics simulations that after 200 ns, all three systems had attained their stable states. Crucially, it is discovered that the kind of functional groups greatly affected how the nanoparticles and membrane interacted. Each and every nanocarrier has a strong propensity to break through the membrane. The van der Waals interaction energies for the PG, G-NH2, and G-COOH systems were further shown by the obtained data to be roughly −400.66, −397.52, and −876.36 kJ/mol, respectively. These results support the notion that G-COOH interacts with the model cell bilayer more strongly than PG and G-NH2. This work highlights the influence of functional groups on the interaction of graphene sheets with biological membranes, offering important insights into the equilibrium behavior and entry mechanism of graphene sheets in a model cell membrane.