A molecular modeling investigation of simulated interactions of selected dentinal adhesive primers with the dentin substrate

The results of this study indicate that molecular modeling is a valuable method to differentiate the adhesive properties of the primer molecules used in recent dentin bonding systems. The approaches used in this study are limited to an indirect method of molecular fitting and direct charge distribution display. The steric and electrostatic complementarities of adhesive molecules with respect to a receptor site provide visual evidence for potential adhesion of ligands on active receptor sites. More direct techniques such as docking of active adhesive molecule on receptor sites in dentin substrate are currently under evaluation to develop a comprehensive molecular modeling approach to characterize adhesive properties of different primer molecules used in current dentin bonding systems. Such techniques, when complemented with experimental evidence of bond strength, microleakage etc. can provide valuable tools to design optimized dentin adhesive molecules