基于密度泛函理论的奥氮平和氯氮平光谱性质和药物活性研究

摘要

Density Functional Theory(DFT)utilized particle density instead of wavefunction to describe the properties of related systems,which has been applied in the field of physics,chemistry and biology,etc. In this paper,with the help of DFT and Time-Dependent DFT,the structure of Olanzapine and Clozapine were optimized,and then Mayer bond order,UV-Vis spectra,frontier molecular orbitals and their constitution,atomic charge,Fukui function,etc, were calculated. The results indicated that the active sites of Olanzapine and Clozapine were located at the connection of C-N bond between 1,5-benzodiazepine parent and side piperazine cycle,and caused the difference in pharmaceutical activity. The project paved the way for further understanding the mechanism of antipsychotic medicines.%密度泛函理论采用粒子密度取代波函数用以描述体系的物理性质,目前已被广泛用于物理、化学、生物等领域.采用密度泛函理论和时间分辨密度泛函理论,优化奥氮平和氯氮平的分子结构,计算其Mayer键级、紫外-可见光谱、前线分子轨道及构成、原子电荷、Fukui指数等,结果表明奥氮平和氯氮平的活性点位主要位于1,5-苯并二氮杂卓母体和侧面哌嗪环连接处的C-N键,并导致其药理行为的差异.本研究对进一步理解抗精神病药物的机理有一定借鉴意义.