Computer simulation of ligand-receptor docking as a predictor of potential binding to dentinal collagen and its in vitro validation

摘要

The results of the computer modeling study indicate that ligands used in dentin adhesive have the thermodynamic driving force for binding to appropriate receptor sites, and the process has specificity in receptor site selection for binding. The binding sites are also invariably the cavities on the collagen molecular surface. Steric and electrostatic complementarity requirements appear to determine binding site selection. The presence of ligand binding was found to reduce antibody binding to receptor sites in the in vitro experiments, and thus confirm the results of modeling studies.