Computational Molecular Design Of Water Compatible Dentin Adhesive System

The objective of this work is to develop a framework to a design dentin adhesive system for water compatibility and efficient photo-polymerization applying computer aided molecular design. A dentin adhesive system consists of monomers and photo-initiators which trigger a photo-polymerization reaction when exposed to visible light. In this study a water compatible visible light photosensitizer was designed for dental applications. Quantitative structure property relationships (QSPRs) were developed for relevant properties (octanol/water partition coefficient and molar extinction coefficient) using molecular descriptors. The QSPRs are combined with structural constraints to form a MINLP, which is then solved to near optimality using Tabu search to generate novel candidate photosensitizer molecules with desired properties. Tabu search, a heuristic optimization method, does not yield globally optimal solutions for MINLPs, but it is an efficient and practical method for solving general combinatorial optimization problems. This framework will provide insight regarding possible functional groups for developing water-compatible visible light photosensitizers for dentin adhesive systems.