QSAR Studies on Influenza Neuraminidase Inhibitors-Acylthiourea Analogue

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 r2 of the established model and Leave-One-Out (LOP) Cross-Validation (CV) correlation coefficient q2 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.

作 者： JING Ju-Hua LIANG Gui-Zhao MEI Hu ZHANG Qiao-Xia LI Zhi-Liang LV Feng-Lin   作者單位： JING Ju-Hua,ZHANG Qiao-Xia(College of Chemistry and Chemical Engineering,Chongqing University,Chongqing 400044,China)

LIANG Gui-Zhao,MEI Hu(Key Laboratory of Biomedical Engineering of Educational Ministry and Chongqing City,Chongqing 400044,China)

LI Zhi-Liang(College of Chemistry and Chemical Engineering,Chongqing University,Chongqing 400044,China;Key Laboratory of Biomedical Engineering of Educational Ministry and Chongqing City,Chongqing 400044,China)

LV Feng-Lin(Institute of Surgery Research,Daping Hospital,The Third Military Medical University,Chongqing 400042,China) 

刊 名： 結構化學  ISTIC SCI PKU 英文刊名： CHINESE JOURNAL OF STRUCTURAL CHEMISTRY  年，卷(期)： 2009 28(2)  分類號： O6  關鍵詞： acylthiourea   neuraminidase inhibitors   three-dimensional holographic vector of atomic interaction field (3D-HoVAIF)   quantitative structure-activity relationship (QSAR)  

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