This study investigates the optimization of dental resin-based composites using molecular docking and dynamics simulations to enhance adhesion and biomechanical properties. Dental resin composites are widely used in restorative dentistry due to their aesthetic appeal and adhesive properties. However, challenges such as adhesion and biomechanical performance persist, necessitating innovative strategies for improvement. The study employed molecular docking to assess binding energies and interactions between monomers, fillers, and coupling agents, and molecular dynamics simulations to analyze mechanical properties. Key findings indicate that SiO₂ and TRIS consistently influence binding energies, promoting strong interactions. Molecular dynamics simulations revealed that HEMA-SiO₂-TRIS excels in stiffness, BisGMA-SiO₂-TRIS in flexural strength, and EBPADMA-SiO₂-TRIS offers balanced mechanical properties. These results highlight the importance of selecting appropriate components for specific clinical needs. The study emphasizes the need for further experimental validation of computational findings and assessment of material response to dynamic environmental factors. The findings provide valuable insights into optimizing dental composites for diverse clinical applications. Future research should validate computational results experimentally and assess material performance under dynamic conditions. The integration of molecular docking and dynamics simulations offers a promising approach for advancing dental biomaterials, enhancing their longevity and performance in restorative dentistry.This study investigates the optimization of dental resin-based composites using molecular docking and dynamics simulations to enhance adhesion and biomechanical properties. Dental resin composites are widely used in restorative dentistry due to their aesthetic appeal and adhesive properties. However, challenges such as adhesion and biomechanical performance persist, necessitating innovative strategies for improvement. The study employed molecular docking to assess binding energies and interactions between monomers, fillers, and coupling agents, and molecular dynamics simulations to analyze mechanical properties. Key findings indicate that SiO₂ and TRIS consistently influence binding energies, promoting strong interactions. Molecular dynamics simulations revealed that HEMA-SiO₂-TRIS excels in stiffness, BisGMA-SiO₂-TRIS in flexural strength, and EBPADMA-SiO₂-TRIS offers balanced mechanical properties. These results highlight the importance of selecting appropriate components for specific clinical needs. The study emphasizes the need for further experimental validation of computational findings and assessment of material response to dynamic environmental factors. The findings provide valuable insights into optimizing dental composites for diverse clinical applications. Future research should validate computational results experimentally and assess material performance under dynamic conditions. The integration of molecular docking and dynamics simulations offers a promising approach for advancing dental biomaterials, enhancing their longevity and performance in restorative dentistry.