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
2012-06-01
发表期刊CHEMICAL BIOLOGY & DRUG DESIGN
ISSN1747-0277
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
资助信息Research Fund for Doctoral Program of Higher Education of China[20090181120114]; Health Office of Sichuan Province, China[090342]; National Natural Science Foundation of China[81001357]
学科领域Biochemistry & Molecular Biology ; Chemistry, Medicinal
DOI10.1111/j.1747-0285.2012.01366.x
收录类别SCI
语种英语
WOS研究方向Biochemistry & Molecular Biology ; Pharmacology & Pharmacy
WOS类目Biochemistry & Molecular Biology ; Chemistry, Medicinal
WOS记录号WOS:000303382300010
引用统计
被引频次:15[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/151853/10373
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
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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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