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QSAR and binding mode of a series of combretastatin analogues as tubulin inhibitors
Tian Ran; Ji Yu-Bin; Liu Zhen-Ming; Jin Hong-Wei; Zhang Liang-Ren; Lin Wen-Han
关键词Combretastatin Analogues Qsar Genetic Function Analysis Compaiative Molecular Field Analysis Comparative Molecular Similarity Indices Analysis
刊名CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
2007-11-10
28期:11页:2150-2155
收录类别SCI
文章类型Article
WOS标题词Science & Technology
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]AGENTS ; MOLECULES
英文摘要

The quantitative structure-activity relationship(QSAR) of a series of combretastatin analogues with ring B modification was studied. The two dimensional structure-activity relationship was carried out by genetic function analysis(GFA) method. The results indicate that Apol, PMI-mag, Dipole-mag, Hbond donor, and RadOfGyration descriptors contributed significantly to the activities. Furthermore, a three dimensional structure-activity was performed via comparative molecular field analysis(CoMFA) and comparative molecular similarity indices analysis(CoMSIA). An analyses of CoMFA and CoMSIA models resulted in a cross validated co-effieciency (q(2)) of 0. 630 and 0. 634 respectively, which showed a strong predictive ability. The contourmaps of CoMFA and CoMSIA provided smooth and interpretable explanation of the structure-activity relationship of the selected compounds. A molecular docking was used to analyze and validate the QSAR models. Those results provide a useful information to design novel tubulin inhibitors.

语种中文
WOS记录号WOS:000251121800028
引用统计
被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.bjmu.edu.cn/handle/400002259/58041
专题北京大学药学院
作者单位1.Harbin Univ Commerce, Res Ctr Life Sci & Environm Sci, Harbin 150076, Peoples R China
2.Peking Univ, Sch Pharmaceut Sci, State Key Lab Nat & Biomimet Drugs, Beijing 100083, Peoples R China
推荐引用方式
GB/T 7714
Tian Ran,Ji Yu-Bin,Liu Zhen-Ming,et al. QSAR and binding mode of a series of combretastatin analogues as tubulin inhibitors[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2007,28(11):2150-2155.
APA Tian Ran,Ji Yu-Bin,Liu Zhen-Ming,Jin Hong-Wei,Zhang Liang-Ren,&Lin Wen-Han.(2007).QSAR and binding mode of a series of combretastatin analogues as tubulin inhibitors.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,28(11),2150-2155.
MLA Tian Ran,et al."QSAR and binding mode of a series of combretastatin analogues as tubulin inhibitors".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 28.11(2007):2150-2155.
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