3D-QSAR study of 20 （S）-camptothecin analogs
文献类型：期刊论文
| 作者 | Hualiang JIANG1 ; Aijun LU2; Zhenshan ZHANG1; Mingyue ZHENG1; Hanjun ZOU1; Xiaomin LUO1
|
| 刊名 | Acta Pharmacologica Sinica
 |
| 出版日期 | 2007 |
| 卷号 | 28期号:2页码:307 |
| 关键词 | Comparative molecular field analysis (CoMFA) Camptothecin (CPT) Topoisomerase I (Top I) |
| ISSN号 | 1671-4083 |
| 英文摘要 | Aim： To build up a quantitative structure-activity relationship （QSAR） model of 20 （S）-camptothecin （CPT） analogs for the prediction of the activity of new CPT analogs for drug design. Methods： A training set of 43 structurally diverse CPT analogs which were inhibitors of topoisomerase Ⅰ were used to construct a quantitative structure-activity relationship model with a comparative molecular field analysis （CoMFA）. The QSAR model was optimized using partial least squares （PLS） analysis. A test set of 10 compounds was evaluated using the model. Results： The CoMFA model was constructed successfully, and a good crossvalidated correlation was obtained in which q~2 was 0.495. Then, the analysis of the non-cross-validated PLS model in which r~2 was 0.935 was built and permitted demonstrations of high predictability for the activities of the 10 CPT analogs in the test set selected in random. Conclusion： The CoMFA model indicated that bulky negative-charged group at position 9, 10 and 11 of CPT would increase activity, but excessively increasing bulky group at position 10 is adverse to inhibitory activity; substituents that occupy position 7 with the bulky positive group will enhance the inhibitive activity. The model can be used to design new CPT analogs and understand the mechanism of action. |
| 语种 | 英语 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/287327]  |
| 专题 | 中国科学院上海药物研究所 |
| 作者单位 | 1.中国科学院上海药物研究所 2.Jiangsu Simcere Pharmaceutical Research Company Ltd |
| 推荐引用方式 GB/T 7714 | Hualiang JIANG,Aijun LU,Zhenshan ZHANG,等. 3D-QSAR study of 20 （S）-camptothecin analogs[J]. Acta Pharmacologica Sinica,2007,28(2):307. |
| APA | Hualiang JIANG,Aijun LU,Zhenshan ZHANG,Mingyue ZHENG,Hanjun ZOU,&Xiaomin LUO.(2007).3D-QSAR study of 20 （S）-camptothecin analogs.Acta Pharmacologica Sinica,28(2),307. |
| MLA | Hualiang JIANG,et al."3D-QSAR study of 20 （S）-camptothecin analogs".Acta Pharmacologica Sinica 28.2(2007):307. |
入库方式： OAI收割
来源：上海药物研究所
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