项目名称: 手性药物分子与生物大分子相互作用的化学信息学解析研究
项目编号: No.21475113
项目类型: 面上项目
立项/批准年度: 2015
项目学科: 数理科学和化学
项目作者: 尚永辉
作者单位: 咸阳师范学院
项目金额: 85万元
中文摘要: 项目拟通过光,电等分析技术及其联用技术系统研究多种手性对映体药物小分子分别与人血清白蛋白 (HSA)及DNA等生物大分子之间的相互作用特性,采用化学信息学方法对相互作用的各种实验数据进行深入的解析,对比手性对映体药物分子在与生物大分子结合过程的各种差异;进一步采用分子模型化和分子对接研究技术,综合研究手性药物对映体分子各种结构描述符等对相互作用的影响及贡献大小,最终实现手性对映体药物小分子与HSA,DNA等生物大分子相互作用的参数化表达。进一步通过手性药物对映体分子与HSA,DNA等生物大分子的对接技术研究从微观水平上解释不同对映体与生物大分子特异性识别机理。并在此基础上建立基于手性药物分子的虚拟识别和基于HAS,DNA等生物大分子结构的虚拟识别的两种模式。构建手性药物分子与生物大分子相互作用及识别的智能系统,从而发展易于实现的研究手性药物分子结构和特异性识别性能关系的化学计量学新算法。
中文关键词: 化学信息学;生物大分子;手性药物分子;相互作用
英文摘要: The interaction characteristics between biological macromolecule(including the human serum albumin and deoxyribonucleic acid)and chiral enantiomers of drug molecules will be studied by spectrophotometric analysis, electrochemical analysis and coupling technique of spectrophotometric and electrochemical analysis mothed. The chemometrics methods is used to analysis all the experimental data of the interaction characteristics and to analysis the differences between chiral enantiomers of a drug molecules with the same biological macromolecule; Then the program will study the effect of molecular structure descriptors of chiral enantiomers of drug molecules on the interaction characteristics by the molecule model and molecular docking technology, and finally realize parameter expression on the molecular structure descriptors of a drug molecules to interaction characteristics between biological macromolecule and chiral enantiomers of drug molecules, and explain the specifically recognizing mechanism between biological macromolecule for the chiral enantiomers at the molecular level. On this basis, this program will establish two models: one is ligand based on virtual recognition of chiral enantiomers, the other is structure based virtual recognition of the biological macromolecule, and construct an intelligent system for the interaction characteristics and recognition between biological macromolecule and chiral enantiomers of drug molecules. Then develop out a easy-realized and new chemometric algorithms to study property relationship between molecular structure of chiral enantiomers of drug molecules and specific recognition of biological macromolecule for chiral enantiomers of drug molecules.
英文关键词: Chemoinformatics;biomacromolecule;chiral drug;interaction