CoMFA 3D-QSAR Analysis of Epothilones Based on Docking Conformation and Alignment
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 （...
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| Published in | Chinese journal of chemistry Vol. 25; no. 4; pp. 453 - 460 |
|---|---|
| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
Weinheim
WILEY-VCH Verlag
01.04.2007
WILEY‐VCH Verlag |
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| Online Access | Get full text |
| ISSN | 1001-604X 1614-7065 |
| DOI | 10.1002/cjoc.200790086 |
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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 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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| AbstractList | 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. 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. 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 q 2 =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. |
| Author | 袁伟 栾林波 李艳妮 |
| AuthorAffiliation | Institute of Polymer Chemistry, Nankai University, Tianjin 300071, China School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China |
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| CitedBy_id | crossref_primary_10_1021_ci1003416 crossref_primary_10_1021_jm400954h |
| Cites_doi | 10.1002/(SICI)1521-3773(19980817)37:15<2014::AID-ANIE2014>3.0.CO;2-2 10.1016/S0014-827X(03)00052-1 10.2174/1568011023354489 10.1021/jm010399h 10.1016/S1074-5521(98)90070-9 10.1002/anie.199720931 10.1002/anie.200351276 10.1021/jm040854k 10.1021/ci049893v 10.1023/A:1011140723828 10.1021/bi992518p 10.7164/antibiotics.49.560 10.1002/anie.200462241 10.1002/qsar.200330837 10.1126/science.1099190 10.1021/jm020082x 10.1039/b104949f |
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| Notes | 31-1547/O6 R979.14 epothilone, 3D-QSAR, CoMFA, docking TQ465.5 the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry ArticleID:CJOC200790086 ark:/67375/WNG-C0GNZ9XS-J istex:1C93A7FAB1C643817B96F2C300FB82B0DA4C3C08 Tel.: 0086‐022‐27892069 |
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| Snippet | Epothilones belong to a class of novel microtubule stabilizing and anti-mitotic agents, which have a paclitaxel-like mechanism of action. A three-dimensional... Epothilones belong to a class of novel microtubule stabilizing and anti‐mitotic agents, which have a paclitaxel‐like mechanism of action. A three‐dimensional... |
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| SubjectTerms | 3D-QSAR CoMFA docking epothilone 三维定量构效关系分析 分子对接 埃博霉素 药物设计 |
| Title | CoMFA 3D-QSAR Analysis of Epothilones Based on Docking Conformation and Alignment |
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