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

被引：0

作者：

Yang Shan-Bin ^{[1
,2
,3
]}

Xia Zhi-Ning ^{[1
,2
]}

Mei Hu ^{[1
]}

Pan Yuan ^{[2
]}

Yang Qing-Lin ^{[2
]}

Xu Luo-Nan ^{[2
]}

Li Zhi-Liang ^{[1
,2
]}

机构：

[1] Chongqing Univ, Coll Bioengn, Chongqing 400044, Peoples R China

[2] Chongqing Univ, Coll Chem & Chem Engn, Chongqing 400044, Peoples R China

[3] Yibin Univ, Dept Chem & Chem Engn, Yibin 644000, Sichuan, Peoples R China

来源：

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2009年 / 28卷 / 10期

关键词：

three-dimensional holographic vector of atomic interaction field (3D-HoVAIF); thienopyrimidones; quantitative structure-activity relationship (QSAR); BINDING; ENERGY; SITES;

D O I：

暂无

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

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.

引用

页码：1197 / 1204

页数：8

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