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首页> 外文会议>International Conference on Life System Modeling and Simulation(LSMS 2007); 20070914-17; Shanghai(CN) >QSAR and Molecular Docking Study of a Series of Combretastatin Analogues Tubulin Inhibitors
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QSAR and Molecular Docking Study of a Series of Combretastatin Analogues Tubulin Inhibitors

机译：QSAR和一系列Combretastatin类似物微管蛋白抑制剂的分子对接研究

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摘要

In this article, we study a series of Combretastatin compounds which undergo B ring transformation. First of all, Genetic function analysis(GFA) is adopted to study two-dimensional quantitative structure activity relationship(QSAR). The results demonstrate that Apol, PMI-mag, Dipole-mag, Hbond donor, RadOfGyration descriptors make the most significant contributions to the activities of this series of inhibitors; Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis(CoMSIA) are adopted to study three-dimensional quantitative structure activity relationship, both of which demonstrate strong predictive abilities. The tri-dimensional contour maps of CoMFA and CoMSIA provide explanations for the structure-activity relationship of Combretastatin compounds, and elucidate the effects of different substituents of B ring on inhibiting the activities of tubulin polymerization. And molecular docking was used to analyze and validate quantitative structure activity relationship models. The results of this study provide evidence for further designing and synthesizing tubulin inhibitors and conducting structure optimization.
机译：在本文中，我们研究了一系列经过B环转化的Combretastatin化合物。首先，采用遗传函数分析（GFA）研究二维定量结构活性关系（QSAR）。结果表明，Apol，PMI-mag，偶极-mag，Hbond供体，RadOfGyration描述符对这一系列抑制剂的活性做出了最重要的贡献。采用比较分子场分析（CoMFA）和比较分子相似性指标分析（CoMSIA）研究三维定量结构活性关系，两者均具有较强的预测能力。 CoMFA和CoMSIA的三维轮廓图为Combretastatin化合物的构效关系提供了解释，并阐明了B环不同取代基对微管蛋白聚合活性的抑制作用。分子对接用于分析和验证定量结构活性关系模型。这项研究的结果为进一步设计和合成微管蛋白抑制剂和进行结构优化提供了证据。

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