| 2D-and 3D-QSAR studies on 54 anti-tumor Rubiaceae-type cyclopeptides | |
| Yan, He1,2; Pan, Xulin1; Tan, Ninghua1; Fan, Junting1,2; Zeng, Guangzhi1; Han, Hongjin1 | |
| 2009-09-01 | |
| 发表期刊 | EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
 |
| 卷号 | 44期号:9页码:3425-3432 |
| 摘要 | RA-VII, a bicyclic hexapeptide isolated from the roots of Rubia cordifolia, Rubia akane belongs to Rubiaceae-type cyclopeptides (RAS) and has attracted much attention for its potent anti-tumor activity and its bicyclic structure incorporating the isodityrosine moiety. In this work, hologram quantitative structure-activity relationship (HQSAR), comparative molecular field analysis (CoMFA), and comparative molecular similarity indices analysis (CoMSIA) methods were employed to develop 2D- and 3D-QSAR models for 54 anti-tumor RAS. The LOO cross-validated q(2) values of HQSAR, CoMFA and CoMSIA models are 0.701, 0.510 and 0.613, respectively. The predictive ability of these models was validated by the test set including 7 RAS, and the predicted IC(50) values were in good agreement with the experimental IC50 values. HQSAR result showed that chirality descriptor plays an important role in anti-tumor activity of RAS and OMe at R(1) and R(2) is necessary for increasing their activity. CoMFA and CoMSIA results demonstrated that small bulky and electropositive side chains at R(3) Position and hydrophobic groups at R(7) and R(8) positions will increase their activity, and intra-molecular hydrogen bonds between residues 1 and 4 are necessary to maintain the pharmacophoric conformation of RAS. These results may be helpful in designing novel and potential anti-tumor RAS. (C) 2009 Elsevier Masson SAS. All rights reserved. |
| 关键词 | Rubiaceae-type Cyclopeptides Hqsar Comfa Comsia Anti-tumor Activity |
| 学科领域 | Chemistry, Medicinal |
| DOI | 10.1016/j.ejmech.2009.02.005 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000268744700007 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.kib.ac.cn/handle/151853/5072 |
| 专题 | 植物化学与西部植物资源持续利用国家重点实验室 |
| 作者单位 | 1.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources W China, Kunming 650204, Yunnan, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yan, He,Pan, Xulin,Tan, Ninghua,et al. 2D-and 3D-QSAR studies on 54 anti-tumor Rubiaceae-type cyclopeptides[J]. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,2009,44(9):3425-3432. |
| APA | Yan, He,Pan, Xulin,Tan, Ninghua,Fan, Junting,Zeng, Guangzhi,&Han, Hongjin.(2009).2D-and 3D-QSAR studies on 54 anti-tumor Rubiaceae-type cyclopeptides.EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,44(9),3425-3432. |
| MLA | Yan, He,et al."2D-and 3D-QSAR studies on 54 anti-tumor Rubiaceae-type cyclopeptides".EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY 44.9(2009):3425-3432. |
| 条目包含的文件 | 下载所有文件 | |||||
| 文件名称/大小 | 文献类型 | 版本类型 | 开放类型 | 使用许可 | ||
| 201203270007.pdf（595KB） | 开放获取 | -- | 浏览 下载 | |||
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。
修改评论