利培酮和帕利哌酮抗精神病活性的理论研究

Study on Pharmaceutical Activity of Risperidone and Paliperidone by Density Functional Theory

采用密度泛函理论和时间分辨密度泛函理论,优化利培酮和帕利哌酮的稳态构型,计算Wiberg键级、紫外-可见分子吸收光谱、分子轨道、Hirshfeld原子电荷、福井函数等,预测利培酮和帕利哌酮的活性点位,解释其药理学行为的化学基础。结果表明帕利哌酮上引入的端羟基可降低临近原子的反应活性,从而减轻其药物副作用。

With the help of DFT and Time-Dependent DFT,the stable structures of Risperidone and Paliperidone were optimized,and then Wiberg bond order,UV-Vis spectra,frontier molecular orbital,atomic charge,etc.,were calculated,which can predict the active sites and explain the difference of pharmacological behaviors.The results indicated that the terminal hydroxyl group on Paliperidone can greatly affect the reactivity of adjacent atoms,which can decrease its pharmaceutical side-effect.