QSAR Studies on Influenza Neuraminidase Inhibitors - Acylthiourea Analogue

被引：0

作者：

Jing Ju-Hua ^{[2
]}

Liang Gui-Zhao ^{[1
]}

Mei Hu ^{[1
]}

Zhang Qiao-Xia ^{[2
]}

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

Lv Feng-Lin ^{[3
]}

机构：

[1] Key Lab Biomed Engn Educ Minist & Chongqing City, Chongqing 400044, Peoples R China

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

[3] Third Mil Med Univ, Daping Hosp, Inst Surg Res, Chongqing 400042, Peoples R China

来源：

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2009年 / 28卷 / 02期

关键词：

acylthiourea; neuraminidase inhibitors; three-dimensional holographic vector of atomic interaction field (3D-HoVAIF); quantitative structure-activity relationship (QSAR); SOLVATION; ENERGY;

D O I：

暂无

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The quantitative structure-activity relationship( QSAR) of 30 acylthiourea analogues was studied by using a three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) to describe their chemical structures. The descriptors obtained were screened by stepwise multiple regression (SMR) and a partial least-squares (PLS) regression model was built. The correlation coefficient r(2) of the established model and Leave-One-Out (LOO) Cross-Validation (CV) correlation coefficient q(2) are 0.624 and 0.409, respectively. The model has favorable stability and good prediction capability, and further QSAR analysis showed that hydrophobic interaction has the most important effect on the activity of acylthiourea analogue and 3D-HoVAIF was applicable to the molecular structural characterization and biologicalactivity prediction.

引用

页码：200 / 204

页数：5

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