Graphene and its modifications for enhanced adhesion in dental restoratives: a molecular docking and dynamics study

Graphene has attracted significant attention in dentistry due to its structural and adhesive properties, enhancing the mechanical performance of dental composites. This study investigates the behavior and interaction of monomers and graphene-based adhesives using molecular docking and molecular dynamics (MD) simulations. Binding energies and interactions between monomers and graphene derivatives were assessed using molecular docking, while MD simulations with the Forcite module and COMPASS II force field provided insights into the mechanical properties of the composites. The simulations involved energy minimization, NVT/NPT ensembles, and equilibration for 50 ns. The binding energies of the monomer-graphene complexes ranged from - 16.27 to -18.55 kcal/mol, with the Bis-GMA-Graphene Quantum Dot complex showing the most stable interaction. Mechanical properties such as Young's modulus, shear modulus, and flexural strength were calculated for selected complexes: Bis-GMA-Graphene Quantum Dot (14.74 GPa, 9.32 GPa, 120.51 MPa), EBPADMA-Graphene Quantum Dot (14.28 GPa, 9.13 GPa, 118.22 MPa), HEMA-Nitrogen-doped Graphene (9.85 GPa, 6.86 GPa, 95.7 MPa), TEGDMA-Graphene Oxide (11.96 GPa, 8.12 GPa, 110.23 MPa), and UDMA-CCOOH Functionalized Graphene (13.82 GPa, 8.43 GPa, 115.4 MPa). The Bis-GMA-Graphene Quantum Dot complex showed the highest stability with 20 hydrogen bonds. These results highlight graphene quantum dots and functionalized graphene derivatives as promising candidates for high-performance dental composites, offering strong adhesive properties and improved mechanical strength. Future research may focus on further optimizing these interactions and exploring additional graphene modifications.