中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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
DOI10.1111/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

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