哌罗匹隆治疗精神分裂症药理作用的理论研究  

Theoretical Study on the Pharmaceutical Activity of Perospirone for Schizophrenia

作　　者：祖国平 汪彬 王亚丽[1] 石玉中[1] ZU Guo-ping;WANG Bin;WANG Ya-li;SHI Yu-zhong(The Second Affiliated Hospital of Xinxiang Medical University, Henan Xinxiang 453002, China;College of Chemistry, Chemical Engineering and Environmental Engineering, Liaoning Shihua University,Liaoning Fushun 113001, China)

机构地区：[1]新乡医学院第二附属医院,河南新乡453002 [2]辽宁石油化工大学化学化工与环境学部,辽宁抚顺113001

出　　处：《当代化工》2019年第3期481-483,487,共4页Contemporary Chemical Industry

基　　金：河南省高等学校重点科研项目(编号17A320003)

摘　　要：密度泛函理论是深入理解物质性质的有力工具。选取哌罗匹隆为研究对象,优化得到其稳态构型,计算其Mayer和Wiberg键级、红外吸收光谱、紫外-可见吸收光谱、分子轨道和能级、以及Hirshfeld原子电荷等信息,结果表明哌罗匹隆的活性点位可归属于^(26)N原子,从而为进一步解释其药理学行为奠定化学基础。Density Functional Theory(DFT) is a strong tool for deep investigation of the material properties. In this research, perospirone was chosen as the research object for optimizing the stable structure, and then calculating the Mayer and Wiberg bond order, FTIR spectrum, UV-Vis spectrum, frontier molecular orbital and energy, atomic charge,etc. The results indicated that the 26N atom can be attributed as the active site. This work paves the way for further understanding the pharmaceutical activity of Perospirone for Schizophrenia.

关 键 词：哌罗匹隆 密度泛函理论 药理作用 活性点位 

分 类 号：O641.12[理学—物理化学]