DENTIN ADHESIVES--MOLECULAR MODELING

牙本质粘合剂——分子建模

• 批准号: 2015254
• 负责人: JAYALAKSHMI VAIDYANATHAN
• 金额: $ 11.93万
• 依托单位: UNIV OF MED/DENT OF NJ-NJ MEDICAL SCHOOL
• 依托单位国家: 美国
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-05-01 至 2000-04-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/2015254
• 关键词: bioenergetics; biomaterial interface interaction; collagen; computer simulation; conformation; dental adhesive /sealant; dentin; elasticity; intermolecular interaction; ionic bond; ligands; molecular site; polymers

DESCRIPTION (Adapted from investigator's Abstract): Adhesion to dentin was a difficult problem in dentistry for many years, but there appears to be a consensus that a new generation of dentin adhesive formulations, developed in recent years, constitute a breakthrough in adhesive dentistry involving dentin. Etching or conditioning of dentin is the first step in most of these new adhesive approaches. During conditioning the etched outermost regions may be completely demineralized exposing the collagen structure while some underlying structures below these layers are partially demineralized creating a collagen rich surface. On bonding, the primers in the adhesive formulations interact with this demineralized structure creating a so called hybrid layer. It is generally believed that the hybrid layer is responsible for high bond strength at the cavity-restoration interface and reduced microleakage as well as postoperative sensitivity. There is, however, no clear understanding of the nature of the bonding forces at the interface. In fact, while some authors report identification of chemical bonds through selected spectroscopic techniques, others have found no such clear evidence for chemical bonding. It has been suggested by a number of authors that the hydrophilic monomer formulations used in the adhesive primers seek out dentinal water resulting in effective wetting and infiltration of the demineralized dentin surface and creation of micromechanical bonding through encapsulation of exposed collagen fibrils and impregnation of the underlying partially demineralized dentin surface. Such micromechanical bonding may involve van der Waals forces, electrostatic forces, secondary bonds such as hydrogen bonding. Such forces between ligand molecules and protein macromolecules are treated through a well established method of molecular modeling. In this research, such an approach is proposed to characterize the interactions between primer molecules and the collagen structure of dentin. Energy refined ligand and selected polypeptide and protein molecules will be built by computer aided modeling techniques and they will be thoroughly characterized and optimized. Interactions between ligand molecules and favored receptor sites on polypeptide and protein molecules will be evaluated by indirect and direct techniques of molecular modeling. Interaction parameters obtained by such analysis will be compared with the in vitro bond strength and microleakage data available in the literature. the Principal Investigator expects to show the types of forces and interactions responsible for effective bonding and sealing at the dentin-restoration interface.

描述（改编自研究者摘要）： 这是牙科多年来的一个难题，但似乎有一个 共识是新一代牙本质粘合剂配方，开发 近年来，构成了一个突破性的粘接牙科涉及 牙本质 牙本质的蚀刻或调节是大多数牙本质修复的第一步。 这些新的粘合方法。 在调节蚀刻的最外层期间， 这些区域可能完全脱矿， 而在这些层下面的一些下层结构部分地 脱矿物质形成富含胶原蛋白的表面。 粘合时， 粘合剂制剂与该脱矿质结构相互作用 形成所谓的混合层。 人们普遍认为， 层是负责高粘结强度在洞修复 界面和减少微渗漏以及术后敏感性。 然而，对于这种键合的性质， 界面上的力。 事实上，虽然一些作者报告说， 化学键通过选定的光谱技术，其他人有 没有发现化学键的明显证据。 有人建议， 许多作者认为， 粘合剂底漆寻找牙本质水，导致有效润湿， 脱矿牙本质表面的渗透和 通过包封暴露的胶原纤维的微机械结合 和浸渍下面的部分脱矿的牙本质表面。 这样的微机械结合可以涉及货车范德华力、静电力 力，二级键，如氢键。 这种力量之间 通过井处理配体分子和蛋白质大分子， 建立了分子模拟方法。 在这项研究中， 提出了一种表征引物间相互作用的方法 分子和牙本质的胶原结构。 能量精炼配体和 选定的多肽和蛋白质分子将通过计算机辅助 建模技术，它们将被彻底表征和优化。 配体分子和受体位点之间的相互作用 多肽和蛋白质分子将通过间接和直接方法进行评估。 分子建模技术。 通过这种方法获得的相互作用参数 分析将与体外粘结强度和微渗漏进行比较 文献中的数据。 主要研究者希望 显示了有效粘合的力和相互作用的类型 并在牙本质-修复体界面处封闭。