哌罗匹隆治疗精神分裂症药理作用的理论研究

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英文篇名：Theoretical Study on the Pharmaceutical Activity of Perospirone for Schizophrenia 作者：祖国平 ; 汪彬 ; 王亚丽 ; 石玉中 英文作者：ZU Guo-ping;WANG Bin;WANG Ya-li;SHI Yu-zhong;The Second Affiliated Hospital of Xinxiang Medical University;College of Chemistry, Chemical Engineering and Environmental Engineering, Liaoning Shihua University; 关键词：哌罗匹隆 ; 密度泛函理论 ; 药理作用 ; 活性点位 英文关键词：Perospirone;;Density functional theory(DFT);;Pharmaceutical activity;;Active site 中文刊名：当代化工 英文刊名：Contemporary Chemical Industry 机构：新乡医学院第二附属医院;辽宁石油化工大学化学化工与环境学部; 出版日期：2019-03-28 出版单位：当代化工 年：2019 期：03 基金：河南省高等学校重点科研项目(编号17A320003) 语种：中文; 页：48-50+54 页数：4 CN：21-1457/TQ ISSN：1671-0460 分类号：R749.3

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 ~(26)N atom can be attributed as the active site. This work paves the way for further understanding the pharmaceutical activity of Perospirone for Schizophrenia.

引文

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