Abedin Farhana, Roughton Brock, Ye Qiang, Spencer Paulette, Camarda Kyle
The University of Kansas, Bioengineering Research Center, 1530 W 15 Street, Lawrence, KS 66045, USA.
The University of Kansas, Bioengineering Graduate Program, 1530 W 15 Street,, Lawrence, KS 66045, USA.
Chem Eng Sci. 2017 Feb 23;159:131-139. doi: 10.1016/j.ces.2016.09.033. Epub 2016 Sep 30.
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.
牙科粘结树脂在渗透过湿润的脱矿牙本质时会发生相分离，并且之前已经观察到，富含亲水性的相由于缺乏光聚合和交联密度，是易于发生破坏的区域。光聚合不足主要是由于光引发剂在该相中以低浓度分配。在此，采用了一种计算方法来设计候选的与水相容的可见光光敏剂，其可改善富含亲水性相的光聚合。本研究是我们之前工作的扩展。使用连接性指数作为描述符，针对与粘结单体的光聚合反应和光敏剂亲水性相关的性质开发了定量构效关系（QSPR）。将QSPR和结构约束转化为一个优化问题，通过禁忌搜索随机求解。在此提出了四种候选光敏剂分子，它们都具有亚胺离子这一共同特征。
