QSAR Study on Some N-[5-(2-Furanyl)-2-methyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-carboxamide and 3-Substituted-5-(2-furanyl)-2-methyl-3H-thieno-[2,3-d]pyrimidin-4-ones Using Three-dimensional Holographic Vector of Atomic Interaction Field  

作　　者：杨善彬 夏之宁 梅虎 潘元 杨青林 许罗楠 李志良 

机构地区：[1]College of Bioengineering, Chongqing University [2]College of Chemistry and Chemical Engineering, Chongqing University [3]Department of Chemistry and Chemical Engineering, Yibin University

出　　处：《Chinese Journal of Structural Chemistry》2009年第10期1197-1204,共8页结构化学（英文）

基　　金：Supported by the Fund of National High Technology Research and Development Program (863 Program, No. 2006AA02Z312)

摘　　要：Study on the quantitative structure-activity relationship （QSAR） of 26 compounds, N-[5-（2-furanyl）-2-methyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-carboxamide and 3-substituted- 5-（2-furanyl）-2-methyl-3H-thieno[2,3-d]pyrimidin-4-ones, with three-dimensional holographic vector of atomic interaction field （3D-HoVAIF） was carried out. SMR-PLS QSAR models have been created and good correlation coefficients and cross-validated correlation coefficients were obtained. The result shows that the models have good prediction capability and favorable stability and the 3D-HoVAIF is applicable to the molecular structural characterization and biological activity prediction.Study on the quantitative structure-activity relationship （QSAR） of 26 compounds, N-[5-（2-furanyl）-2-methyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-carboxamide and 3-substituted- 5-（2-furanyl）-2-methyl-3H-thieno[2,3-d]pyrimidin-4-ones, with three-dimensional holographic vector of atomic interaction field （3D-HoVAIF） was carried out. SMR-PLS QSAR models have been created and good correlation coefficients and cross-validated correlation coefficients were obtained. The result shows that the models have good prediction capability and favorable stability and the 3D-HoVAIF is applicable to the molecular structural characterization and biological activity prediction.

关 键 词：three-dimenslonal holographic vector of atomic interaction field （3D-HoVAIF） thienopyrimidones quantitative structure-activity relationship （QSAR） 

分 类 号：O626.1[理学—有机化学]