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
DOI10.1016/j.ejmech.2009.02.005
收录类别SCI
语种英语
WOS研究方向Pharmacology & Pharmacy
WOS类目Chemistry, Medicinal
WOS记录号WOS:000268744700007
引用统计
被引频次:9[WOS]   [WOS记录]     [WOS相关记录]
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
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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.
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