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Zhang, Z.Y., An, L.Y., Hu, W.X. and Xiang, Y.H. (2007) 3D-QSAR Study of Hallucinogenic Phenylalkyl-Amines by Using CoMFA Approach. Journal of Computer-Aided Molecular Design, 21, 145-153. https:/doi.org/10.1007/s10822-006-9090-y

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• 标题: 苯二氮卓艹类催眠药物三维定量构效关系研究Study on Three Dimensional Quantitative Structure Activity Relationship of Benzodiazepines

  作者: 何华军, 王刚, 刘亚军, 谢艳蓉, 沈喜洲, 邵开元, 胡文祥

  关键字: 苯二氮卓艹类化合物, 比较分子场分析, 比较分子相似性指数分析法, 三维定量构效关系Benzodiazepines, Comparative Molecular Field Analysis, Comparative Similarity Indices Analysis, Three Dimensional Quantitative Structure Activity Relationship

  期刊名称: 《Hans Journal of Medicinal Chemistry》, Vol.4 No.4, 2016-11-25

  摘要: 本文采用CoMFA和CoMSIA法，对苯二氮䓬类催眠药物进行了三维定量构效关系研究，阐明了苯二氮䓬类化合物空间结构上的基团大小、疏水性、静电性、氢键等对活性的影响，以便根据这些性质设计新的先导化合物。 The 3D quantitative structure-activity relationship of benzodiazepines hypnotic drugs is discussed by CoMFA and CoMSIA method in this article which shows the impact on the activity of benzodiazepine compounds, including the size of the spatial structure, the hydrophobic properties, the electrostatic properties and the hydrogen bond. These natures can be used to design new lead compounds.