Research On The Adsorption Of Hydroxyapatite And Electrode Surface Active Molecules Based On Molecular Simulation

Studying the interaction between molecules is critical to the nature of the mixture.Until now,with the rapid development of computer technology,molecular dynamics,molecular docking and other theoretical simulations have become effective means to reveal the microstructure and intermolecular interactions of complex systems.In this thesis,the interaction between alendronate,an anti-osteoporosis drug,and its heparin compounds with hydroxyapatite was studied by molecular dynamics simulation;the molecular design and manufacture of organophosphorus multi-residue electrochemical sensor were studied by molecular docking method.In the first chapter,the molecular modeling methods(molecular dynamics and molecular docking)used in this thesis and the background when they are used in the interaction between the surface of apatite and alendronate,as well as alendronate-heparin compounds and the design and manufacture of organophosphorus multi-residue electrochemical sensor are introduced.In the second chapter,the interaction between hydroxyapatite(001)surface and alendronate,as well as alendronate-heparin complex was studied by molecular dynamics method.The results of molecular dynamics analysis showed that the interaction of the composite with the apatite surface was stronger than that of the alendronate alone because of the increase of the system.However,the interaction between surface and alendronate which was attached to the end of heparin was weakened.In the third chapter,the interaction between carbonate apatite(001)surface and alendronate,as well as alendronate-heparin complex was studied.Because of the increase of the system,the interaction of compounds with the apatite surface was stronger than that of alendronate alone.The interaction energy of alendronate and alendronate-heparin on the surface of carbonate apatite was lower than they on hydroxyapatite(001)after carbonic acid doped.The effect of alendronate in two compounds on the surface was weakened,and the interaction of alendronate in the complex of alendronate in the form of heparin terminal with the surface was the weakest.In the fourth chapter,the molecular docking method was used to design the sensor.The spatial orientation,key groups and sites of parathion molecule combined with chitosan were analyzed.It is found that parathion molecules attached on chitosan could be recognized by acetylcholinesterase.Therefore,the content of organophosphorus pesticide residues in the test solution can be detected by the competition mechanism.According to this design,organophosphorus pesticide multi-residue electrochemical sensor was developed by the research group,which achieve the detection of organophosphorus pesticides and obtain good results.