Molecular Modeling Of The Adsorption Behavior Of Active Molecules In The Body On The Bone Surface

The bone biomimetic synthesis of composite material that used in the development of new biological materials is a kind of the important solution in bone tissue engineering applications.Clear the material and mechanism of bone surface to solve the problem of osteoporosis and diabetes is of great significance,especially in the elderly.Natural bones are advanced composite materials,comprising approximately 70%minerals and 30%organics by dry weight.The organics themselves contain both proteins and polysaccharides.In experimental research of bone mineralization,most research work has been focused on the collagen protein or peptide chain type stent before.Then recent studies imply their importance in bone biomineralization.This paper using molecular simulation technology in the molecular level studies the mechanism of the chondroitin sulfate,glucose,and ribose adsorbed on the bone surface,and provides the important theoretical basis for the bone biomineralization experiments later.1.The molecular simulation of chondroitin sulfate and HAP surface.Use the molecular simulation method to study the mechanism of chondroitin sulfate unit adsorped on the surface of the material,analyze the conformation of chondroitin sulfate unit adsorption on the surface of the material,function mechanism and some important functional groups and reaction type.The results show that:The two strong reactions are between chondroitin sulfate structure unit and the surface of HAP.One is.the formation of strong hydrogen bonding interaction between the carboxyl and carbonyl of chondroitin sulfate structural unit and hydroxyl groups on the surface of the material.On the other hand,it is a strong electrostatic interaction between chondroitin sulfate forming negatively charged molecular layer and calcium ions forming layers of positive ions.Amide,carboxyl group and phosphoric acid root of chondroitin sulfate causing interaction are the important functional groups.2.The molecular simulation of the glucose and HAP surface.Study the mechanism of the chains glucose molecule existing in the HAP surface,obtain the different conformations of the molecule on the surface of the material,and this result is with the consistent the experimental results of solid nuclear magnetic in the United States biological materials national laboratory.In addition,study the mechanism of the four ring glucose molecules adsorbed on the HAP surface in a vacuum and the water environment,respectively.Analyze the distribution of water molecules on the material surface and the forms of interaction between small molecules,the surrounding water and surface.The results show that the small molecules more stably combined with the surface in the water environment.3.The molecular simulation of ribose and HAP surface.Study the mechanism of the chains and the four circular ribose molecules existing in the HAP surface,obtain the different conformations of the molecules on the surface of the material,and this result is with the consistent the experimental results of solid nuclear magnetic in the United States biological materials national laboratory.In a vacuum,and the water environment,the mechanism of the.four circular ribose molecules existing on the surface of the material are respectively studied,and water has a certain impact in the small molecules adsorbed on the surface.From the perspective of molecular,it explains that the principle of the ribose molecules interacting with the HAP surface provides beneficial theoretical basis for laboratory research on bone mineralization.