3D-QSAR study of 20 (S)-camptothecin analogs
文献类型：期刊论文
| 作者 | Lu, Ai-jun; Zhang, Zhen-shan; Zheng, Ming-yue ; Zou, Han-jun; Luo, Xiao-min; Jiang, Hua-liang
|
| 刊名 | ACTA PHARMACOLOGICA SINICA
 |
| 出版日期 | 2007-02 |
| 卷号 | 28期号:2页码:307-314 |
| 关键词 | comparative molecular field analysis (CoMFA) camptothecin (CPT) topoisomerase I (Top I) |
| ISSN号 | 1671-4083 |
| DOI | 10.1111/j.1745-7254.2007.00477.x |
| 文献子类 | Article |
| 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 cross-validated 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. |
| WOS关键词 | DNA-TOPOISOMERASE-I ; MOLECULAR-FIELD ANALYSIS ; CAMPTOTHECIN ANALOGS ; INHIBITORS ; DERIVATIVES ; CANCER ; AGENTS |
| WOS研究方向 | Chemistry ; Pharmacology & Pharmacy |
| 语种 | 英语 |
| CSCD记录号 | CSCD:2845205 |
| WOS记录号 | WOS:000243697900020 |
| 出版者 | BLACKWELL PUBLISHING |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/273331]  |
| 专题 | 药物发现与设计中心 中科院受体结构与功能重点实验室 新药研究国家重点实验室 |
| 通讯作者 | Jiang, Hua-liang |
| 作者单位 | 1.Jiangsu Simcere Pharmaceut Res Co Ltd, Nanjing 210042, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China 3.E China Univ Sci & Technol, Sch Pharm, Shanghai 200237, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lu, Ai-jun,Zhang, Zhen-shan,Zheng, Ming-yue,et al. 3D-QSAR study of 20 (S)-camptothecin analogs[J]. ACTA PHARMACOLOGICA SINICA,2007,28(2):307-314. |
| APA | Lu, Ai-jun,Zhang, Zhen-shan,Zheng, Ming-yue,Zou, Han-jun,Luo, Xiao-min,&Jiang, Hua-liang.(2007).3D-QSAR study of 20 (S)-camptothecin analogs.ACTA PHARMACOLOGICA SINICA,28(2),307-314. |
| MLA | Lu, Ai-jun,et al."3D-QSAR study of 20 (S)-camptothecin analogs".ACTA PHARMACOLOGICA SINICA 28.2(2007):307-314. |
入库方式： OAI收割
来源：上海药物研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。