| Multicomplex-Based Pharmacophore-Guided 3D-QSAR Studies of N-Substituted 2'-(Aminoaryl)Benzothiazoles as Aurora-A Inhibitors | |
He, Gu1; Qiu, Minghua2 ; Li, Rui1; Ouyang, Liang1; Wu, Fengbo1; Song, Xiangrong1; Cheng, Li3; Xiang, Mingli1; Yu, Luoting1
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| 通讯作者 | He, G (reprint author), Sichuan Univ, W China Hosp, State Key Lab Biotherapy, 1 Keyuan Rd 4,Gaopeng St, Chengdu 610041, Peoples R China, hegu@scu.edu.cn ; chlscup@sina.com |
| 2012-06-01 | |
| 发表期刊 | CHEMICAL BIOLOGY & DRUG DESIGN
 |
| ISSN | 1747-0277 |
| 卷号 | 79期号:6页码:960-971 |
| 摘要 | Aurora-A has been known as one of the most important targets for cancer therapy, and some Aurora-A inhibitors have entered clinical trails. In this study, combination of the ligand-based and structure-based methods is used to clarify the essential quantitative structureactivity relationship of known Aurora-A inhibitors, and multicomplex-based pharmacophore-guided method has been suggested to generate a comprehensive pharmacophore of Aurora-A kinase based on a collection of crystal structures of Aurora-Ainhibitor complex. This model has been successfully used to identify the bioactive conformation and align 37 structurally diverse N-substituted 2'-(aminoaryl)benzothiazoles derivatives. The quantitative structureactivity relationship analyses have been performed on these Aurora-A inhibitors based on multicomplex-based pharmacophore-guided alignment. These results may provide important information for further design and virtual screening of novel Aurora-A inhibitors. |
| 关键词 | 3d-qsar Aurora-a Kinase Inhibitors Multicomplex-based Pharmacophore(Mcbp) Pharmacophore |
| 学科领域 | Biochemistry & Molecular Biology ; Chemistry, Medicinal |
| DOI | 10.1111/j.1747-0285.2012.01366.x |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000303382300010 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.kib.ac.cn/handle/151853/10373 |
| 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.Sichuan Univ, W China Hosp, State Key Lab Biotherapy, Chengdu 610041, Peoples R China 2.Chinese Acad Sci, Kunming Inst Bot, Kunming 650204, Peoples R China 3.Sichuan Univ, W China Sch Pharm, Chengdu 610041, Peoples R China |
| 推荐引用方式 GB/T 7714 | He, Gu,Qiu, Minghua,Li, Rui,et al. Multicomplex-Based Pharmacophore-Guided 3D-QSAR Studies of N-Substituted 2'-(Aminoaryl)Benzothiazoles as Aurora-A Inhibitors[J]. CHEMICAL BIOLOGY & DRUG DESIGN,2012,79(6):960-971. |
| APA | He, Gu.,Qiu, Minghua.,Li, Rui.,Ouyang, Liang.,Wu, Fengbo.,...&Yu, Luoting.(2012).Multicomplex-Based Pharmacophore-Guided 3D-QSAR Studies of N-Substituted 2'-(Aminoaryl)Benzothiazoles as Aurora-A Inhibitors.CHEMICAL BIOLOGY & DRUG DESIGN,79(6),960-971. |
| MLA | He, Gu,et al."Multicomplex-Based Pharmacophore-Guided 3D-QSAR Studies of N-Substituted 2'-(Aminoaryl)Benzothiazoles as Aurora-A Inhibitors".CHEMICAL BIOLOGY & DRUG DESIGN 79.6(2012):960-971. |
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