Computer-aided Molecular Design of Water Compatible Visible Light Photosensitizers for Dental Adhesive.
Computer-aided Molecular Design of Water Compatible Visible Light Photosensitizers for Dental Adhesive.
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DOI：
10.1016/j.ces.2016.09.033
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发表时间：
2017-02-23
影响因子：
4.7
通讯作者：
Camarda K
中科院分区：
文献类型：
--
作者：
Abedin F;Roughton B;Ye Q;Spencer P;Camarda K
牙科粘合剂树脂在其渗透通过湿脱矿牙本质期间经历相分离，并且先前已经观察到，由于缺乏光聚合和交联密度，富牙本质相是失效的脆弱区域。光聚合的缺乏主要是由于光引发剂在该相中以低浓度分配。在这里，已经采用计算方法来设计候选的水相容的可见光光敏剂，其可以改善富水相的光聚合。这项研究是我们以前工作的延伸。开发了与粘合剂单体的光聚合反应和光敏剂的亲水性相关的性质的QSPR，使用连接性指数作为描述符。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。本文提出了四种具有亚胺离子共同特征的候选光敏剂分子。
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.
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影响因子：
5
作者：
Lim, BS;Ferracane, JL;Condon, JR
通讯作者：
Condon, JR
影响因子：
--
作者：
Cook, Wayne D.;Chen, Fei
通讯作者：
Chen, Fei
聚合和溶剂诱导的富含亲水性牙本质粘合剂模拟物中的相位分离。
影响因子：
9.7
作者：
Abedin, Farhana;Ye, Qiang;Good, Holly J.;Parthasarathy, Ranganathan;Spencer, Paulette
通讯作者：
Spencer, Paulette
影响因子：
15
作者：
RANDIC, M
通讯作者：
RANDIC, M
影响因子：
4.2
作者：
Camarda, KV;Maranas, CD
通讯作者：
Maranas, CD