| CoMFA 3D-QSAR Analysis of Epothilones Based on Docking Conformation and Alignment |
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| 引用本文： | 袁伟 栾林波 李艳妮. CoMFA 3D-QSAR Analysis of Epothilones Based on Docking Conformation and Alignment[J]. 中国化学, 2007, 25(4): 453-460. DOI: 10.1002/cjoc.200790086 |
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| 作者姓名： | 袁伟 栾林波 李艳妮 |
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| 作者单位： | [1]Institute of Polymer Chemistry, Nankai University, Tianjin 300071, China [2]School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China |
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| 基金项目： | Project supported by the Scientific Research Foundation for the Returned 0verseas Chinese Scholars, State Education Ministry. |
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| 摘 要： | Epothilones belong to a class of novel microtubule stabilizing and anti-mitotic agents, which have a paclitaxel-like mechanism of action. A three-dimensional quantitative structure-activity relationship （3D-QSAR） model was built for epothilones by the method of comparative molecular field analysis （CoMFA） combined with the flexible docking technology. The docking CoMFA model gave a good cross-validated value of q2=0.784 with an optimized component of 6 and the conventional correlation coefficient of r^2=0.985. The statistical results show that the model has good ability to predict the activity of the studied compounds. At last, the docking CoMFA model was analyzed through contour maps complemented with MOLCAD-generated active site potential surface in the α,β-tubulin receptor, which can provide important information for the structure-based drug design.
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| 关 键 词： | 埃博霉素 CoMFA 三维定量构效关系分析 分子对接 构象 药物设计 |
| 修稿时间： | 2006-05-242006-12-15 |
CoMFA 3D-QSAR Analysis of Epothilones Based on Docking Conformation and Alignment |
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| YUAN wei,LUAN Lin-Bo, L Yan-Ni. CoMFA 3D-QSAR Analysis of Epothilones Based on Docking Conformation and Alignment[J]. Chinese Journal of Chemistry, 2007, 25(4): 453-460. DOI: 10.1002/cjoc.200790086 |
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| Authors: | YUAN wei LUAN Lin-Bo L Yan-Ni |
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| Affiliation: | 1. Institute of Polymer Chemistry, Nankai University, Tianjin 300071, China; 2.School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China |
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| Abstract: | Epothilones belong to a class of novel microtubule stabilizing and anti‐mitotic agents, which have a paclitaxel‐like mechanism of action. A three‐dimensional quantitative structure‐activity relationship (3D‐QSAR) model was built for epothilones by the method of comparative molecular field analysis (CoMFA) combined with the flexible docking technology. The docking CoMFA model gave a good cross‐validated value of q2=0.784 with an optimized component of 6 and the conventional correlation coefficient of r2=0.985. The statistical results show that the model has good ability to predict the activity of the studied compounds. At last, the docking CoMFA model was analyzed through contour maps complemented with MOLCAD‐generated active site potential surface in the α,β‐tubulin receptor, which can provide important information for the structure‐based drug design. |
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| Keywords: | epothilone 3D-QSAR CoMFA docking |
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