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A Novel Pharmacophore Model Derived from a Class of Capsid Protein Enterovirus 71 Inhibitors

文献类型： 外文期刊

作者： Duan Hong-Xia 1 ; Yang Xin-Ling 1 ; Wang Dao-Quan 1 ; Ning Jun 2 ; Mei Xiang-Dong 2 ; Zhang Jian 3 ;

作者机构： 1.China Agr Univ, Dept Appl Chem, Coll Sci, Beijing 100193, Peoples R China

2.Chinese Acad Agr Sci, Inst Plant Protect, Beijing 100193, Peoples R China

3.Shanghai Jiao Tong Univ, Dept Pathophysiol, Chinese Minist Educ, Key Lab Cell Differentiat & Apoptosis,Sch Med, Shanghai 200025, Peoples R China

关键词： capsid protein enterovirus 71 inhibitor;hand-foot-and-mouth disease;pharmacophore model;hydrogen-bond acceptor;hydrophobic point

期刊名称：CHINESE JOURNAL OF STRUCTURAL CHEMISTRY （ 影响因子：0.893； 五年影响因子：0.603 ）

ISSN： 0254-5861

年卷期： 2012 年 31 卷 8 期

页码：

收录情况： SCI

摘要： Capsid protein enterovirus 71 (EV71) is one of the major viruses that cause the severe encephalitis and thus result in a high mortality in children less than 5 years of age. In an effort to discover new potent inhibitors against EV71, a novel three-dimensional pharmacophore model was developed on 24 inhibitors with different molecular structures and bioactivities. The best hypothesis (Hypo1) has a high predictive power and consists of four features, namely, one hydrophobic point (HY) and three hydrogen-bond acceptors (HA). Two key features of the best Hypo1, HY1 and HA3 match well with an important narrow hydrophobic canyon and with the surface of LYS274 in the target EV71 active site, respectively. The more versatile feature, HA1, is firstly found to be very influential on these compounds' bioactivities, which may interact with the other side of the active site in the EV71 receptor. The application of the model is successful in predicting the activities of 30 known EV71 inhibitors with a correlation coefficient of 0.831. Furthermore, Hypo1 demonstrates a superior screening capability for retrieving inhibitors from the database with a high enrichment factor of 70. This study provides some important clues in search for more potent inhibitors against EV71 infection.

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