Computer-aided Molecular Design of Water Compatible Visible Light Photosensitizers for Dental Adhesive.

Dental adhesive resin undergoes phase separation during its infiltration through the wet demineralized dentin and it has been observed previously that the hydrophilic-rich phase is a vulnerable region for failure due to the lack of photo-polymerization and crosslinking density. The lack of photo-polymerization is mostly due to the partitioning of photo-initiators in low concentrations within this phase. Here, a computational approach has been employed to design candidate water compatible visible light photosensitizers which could improve the photo-polymerization of the hydrophilic-rich phase. This study is an extension of our previous work. QSPRs were developed for properties related to the photo-polymerization reaction of the adhesive monomers and hydrophilicity of the photosensitizer using connectivity indices as descriptors. QSPRs and structural constraints were formulated into an optimization problem which was solved stochastically via Tabu Search. Four candidate photosensitizer molecules have been proposed here which have the iminium ion as a common feature.