Evaluation of intermolecular interactions of self-etch dentin adhesive primer molecules with type 1 collagen: computer modeling and in vitro binding analysis.
Evaluation of intermolecular interactions of self-etch dentin adhesive primer molecules with type 1 collagen: computer modeling and in vitro binding analysis.
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DOI：
10.1016/j.actbio.2007.01.009
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发表时间：
2007-09
影响因子：
9.7
通讯作者：
J. Vaidyanathan;T. Vaidyanathan;J. Kerrigan
中科院分区：
文献类型：
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作者：
J. Vaidyanathan;T. Vaidyanathan;J. Kerrigan
本研究的目的是通过计算机模拟对接模拟和体外结合测定方法研究自酸蚀底漆系统与牙本质的粘附。计算机模拟采用自蚀刻引物分子10-甲基丙烯酰氧基癸亚甲基磷酸（MDP）及其钙盐（MDPCa）作为配体的对接模拟分析。选择典型的1型胶原片段作为目标，以反映牙本质1型胶原三螺旋基序中氨基酸残基的潜在差异。结合试验涉及通过将脱矿牙本质预先暴露于MDP来对抗胶原与胶原结合的修饰进行免疫化学分析。估计的平均对接能量值在−4.5和−8.9kcalmol−1之间。结果显示，作为配体和靶结构的函数，对接能量估计值存在显著差异（p<0.01）。配体选择和胶原结构也显著影响货车范德华力和静电贡献。MDP和MDPCa在总体相互作用中似乎都很重要。结合试验研究也提供了胶原-配体分子间相互作用的证据。这表明，自酸蚀牙本质底漆系统有效地结合到牙本质的能力不仅限于底漆与牙本质的羟基磷灰石的相互作用，而且还由于底漆及其钙盐与胶原基质之间的分子间相互作用而有效地预涂牙本质的能力。虚拟筛选法对牙本质粘接引物的筛选具有重要的应用价值。
The objective of this investigation was to study adhesion of self-etch primer systems to dentin by computer-modeled docking simulations and in vitro binding assay methods. Computer modeling employed analysis of docking simulations of a self-etch primer molecule 10-methacryloxydecamethylene phosphoric acid (MDP) and its calcium salt (MDPCa) as ligands. Typical type 1 collagen segments were selected as targets to reflect potential differences in the amino acid residues in dentinal type 1 collagen triple helix motif. The binding assay involved immunochemical analysis of the modification of anti-collagen binding to collagen by prior exposure of the demineralized dentin to MDP. The estimated mean docking energy values ranged between −4.5 and −8.9kcalmol−1. The results revealed significant differences in the docking energy estimates as a function of ligand and target structures (p<0.01). Van der Waals and electrostatic contributions were also significantly influenced by ligand selection and collagen structure. Both MDP and MDPCa appear to be important in the overall interactions. Binding assay studies also lend evidence of collagen–ligand intermolecular interactions. It is suggested that the ability of self-etch dentin primer systems to bond effectively to dentin is not limited to the interaction of the primer with the hydroxyapatite of dentin, but also due to the ability to prime dentin efficiently through intermolecular interactions between the primer and its calcium salt with the collagen matrix. Virtual screening methods may be very valuable to select primer molecules for dentin bonding.