Evaluation of intermolecular interactions of self-etch dentin adhesive primer molecules with type 1 collagen: Computer modeling and in vitro binding analysis

Abstract The objective of this investigation was to study adhesion of self-etch primer systems to dentin by computer-modeled docking simulations and in vitro binding assay methods. Computer modeling employed analysis of docking simulations of a self-etch primer molecule 10-methacryloxydecamethylene phosphoric acid (MDP) and its calcium salt (MDPCa) as ligands. Typical type 1 collagen segments were selected as targets to reflect potential differences in the amino acid residues in dentinal type 1 collagen triple helix motif. The binding assay involved immunochemical analysis of the modification of anti-collagen binding to collagen by prior exposure of the demineralized dentin to MDP. The estimated mean docking energy values ranged between −4.5 and −8.9 kcal mol −1 . The results revealed significant differences in the docking energy estimates as a function of ligand and target structures ( p