Modeling the ligand-receptor interaction for a series of inhibitors of the capsid protein of enterovirus 71 using several three-dimensional quantitative structure-activity relationship techniques

Ke YY; Lin TH

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Modeling the ligand-receptor interaction for a series of inhibitors of the capsid protein of enterovirus 71 using several three-dimensional quantitative structure-activity relationship techniques

机译：使用几种三维定量结构-活性关系技术，对肠病毒71衣壳蛋白一系列抑制剂的配体-受体相互作用进行建模

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The structure of enterovirus 71 (EV71) capsid protein VP1 has been constructed by using homology modeling and molecular dynamics simulation techniques. The ligand structures were a series of EV71 VP1 inhibitors synthesized by Shia et al. in 2002 and Chern et al. in 2004. The training set was selected by the VOLSURF4.1/PCA program and the IC50 values varied from 0.06 to 10.83 mu m. Then, the training set was analyzed by the following three-dimensional quantitative structure-activity relationship techniques: CoMFA, CoMSIA, CATALYST4.9, and VOLSURF4.1/PCA. The model generated by a two-stage flexible docking procedure and without any structural alignment has far more significant statistics. Highly accurate activities for the test sets were then predicted by the top hypothesis of the CATALYST program and were compared with those predicted by CoMFA, CoMSIA, and VOLSURF. These studies identified some important clues for searching or making more potent inhibitors against the EV71 infection.

机译：肠道病毒71（EV71）衣壳蛋白VP1的结构已通过使用同源性建模和分子动力学模拟技术来构建。配体结构是由Shia等人合成的一系列EV71 VP1抑制剂。在2002年和Chern等人。在2004年。由VOLSURF4.1 / PCA程序选择了训练集，IC50值从0.06到10.83微米不等。然后，通过以下三维定量结构-活性关系技术来分析训练集：CoMFA，CoMSIA，CATALYST4.9和VOLSURF4.1 / PCA。由两阶段灵活对接程序生成的模型，没有任何结构对齐，具有更重要的统计数据。然后，通过CATALYST程序的最高假设来预测测试集的高精度活动，并将其与CoMFA，CoMSIA和VOLSURF预测的活动进行比较。这些研究确定了寻找或制造更有效的抗EV71抑制剂的重要线索。

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《Journal of Medicinal Chemistry》 |2006年第15期|共9页
作者
Ke YY; Lin TH;
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正文语种 eng
中图分类药学;
关键词
PYRIDYL IMIDAZOLIDINONES; TYPE-3 POLIOVIRUS; COMMON COLD; PLECONARIL; DRUG; RHINOVIRUS-14; ATTACHMENT; SEROTYPES; MOLECULES; EPIDEMIC;

机译：吡啶咪唑酮;3型脊髓灰质炎;普通感冒;肺炎;药物;鼻病毒-14;附着;血清型;分子;流行;

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机译：使用几种三维定量结构-活性关系技术，对肠病毒71衣壳蛋白一系列抑制剂的配体-受体相互作用进行建模
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7. Modeling the Ligand-Receptor Interaction for a Series of Inhibitors of the Capsid Protein of Enterovirus 71 Using Several Three-Dimensional Quantitative Structure-Activity Relationship Techniques [O] . -1

机译：利用几种三维定量结构 - 活性关系技术对肠道病毒71的衣壳蛋白的一系列抑制剂进行建模

Modeling the ligand-receptor interaction for a series of inhibitors of the capsid protein of enterovirus 71 using several three-dimensional quantitative structure-activity relationship techniques

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