Saghiri Mohammad Ali, Saini Ravinder S, Kuruniyan Mohamed Saheer, Mosaddad Seyed Ali, Heboyan Artak
Department of Restorative Dentistry, Director of Biomaterial and Prosthodontic Laboratory, Rutgers School of Dental Medicine, Newark, NJ, USA.
Department of Dental Health Sciences COAMS, King Khalid University, Abha, Saudi Arabia.
Sci Rep. 2025 Mar 19;15(1):9455. doi: 10.1038/s41598-025-93653-7.
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.
由于石墨烯的结构和粘附特性，它在牙科领域引起了广泛关注，能够增强牙科复合材料的机械性能。本研究使用分子对接和分子动力学（MD）模拟来研究单体与石墨烯基粘合剂的行为和相互作用。通过分子对接评估单体与石墨烯衍生物之间的结合能和相互作用，而使用Forcite模块和COMPASS II力场的MD模拟则深入了解了复合材料的机械性能。模拟过程包括能量最小化、NVT/NPT系综以及50纳秒的平衡。单体 - 石墨烯复合物的结合能范围为 -16.27至 -18.55千卡/摩尔，其中双甲基丙烯酸缩水甘油酯 - 石墨烯量子点复合物表现出最稳定的相互作用。针对选定的复合物计算了杨氏模量、剪切模量和弯曲强度等机械性能：双甲基丙烯酸缩水甘油酯 - 石墨烯量子点（14.74吉帕斯卡、9.32吉帕斯卡、120.51兆帕斯卡）、乙二胺四乙酸二甲基丙烯酸酯 - 石墨烯量子点（14.28吉帕斯卡、9.13吉帕斯卡、118.22兆帕斯卡）、甲基丙烯酸羟乙酯 - 氮掺杂石墨烯（9.85吉帕斯卡、6.86吉帕斯卡、95.7兆帕斯卡）、三乙二醇二甲基丙烯酸酯 - 氧化石墨烯（11.96吉帕斯卡、8.12吉帕斯卡、110.23兆帕斯卡）以及脲二甲基丙烯酸酯 - CCOOH功能化石墨烯（13.82吉帕斯卡、8.43吉帕斯卡、115.4兆帕斯卡）。双甲基丙烯酸缩水甘油酯 - 石墨烯量子点复合物通过20个氢键表现出最高的稳定性。这些结果突出了石墨烯量子点和功能化石墨烯衍生物作为高性能牙科复合材料的有前途的候选材料，具有强大的粘附性能和改善的机械强度。未来的研究可能集中在进一步优化这些相互作用以及探索更多的石墨烯修饰。
