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3D-QSAR and docking studies on 2-arylbenzoxazole and linker-Y transthyretin amyloidogenesis inhibitors
Zhao LiJun1; Zhang LiangRen2; Lei Ming1
关键词Transthyretin 3d-qsar 2-arylbenzoxazoles Linker-y Docking Binding Mode
刊名SCIENCE CHINA-CHEMISTRY
2013-11-01
DOI10.1007/s11426-013-4894-9
56期:11页:1550-1563
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]AMYLOID FIBRIL INHIBITORS ; LIVER-TRANSPLANTATION ; SUBSTRUCTURE COMMON ; MOLECULAR DOCKING ; RATIONAL DESIGN ; SHEET STRUCTURE ; NATIVE-STATE ; POTENT ; BINDING ; POLYNEUROPATHY
英文摘要

Transthyretin (TTR), a plasma protein with a tetramer structure, could form amyloid fibril associated with several human diseases through the dissociation of tetramer and the misfolding of monomer. These amyloidogenesis can be inhibited by small molecules which bind to the central channel of TTR. A number of small molecules like 2-arylbenzoxazoles (ABZ) analogues are proposed as promising therapeutic strategy to treat amyloidosis. In this work, comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) three-dimensional quantitative structure-activity relationship (3D-QSAR) and docking studies were performed on series of 2-arylbenzoxazoles (ABZ) and linker-Y analogues to investigate the inhibitory activities of TTR amyloidogenesis at atomic level. Significant correlation coefficients for ABZ series (CoMFA, r (2) = 0.877, q (2) = 0.431; CoMSIA, r (2) = 0.836, q (2) = 0.447) and those for linker-Y series (CoMFA, r (2) = 0.828, q (2) = 0.522; CoMSIA, r (2) = 0.800, q (2) = 0.493) were obtained, and the generated models were validated using test sets. In addition, docking studies on 6 compounds binding to TTR were performed to analyze the forward or reverse binding mode and interactions between molecules and TTR. These results from 3D-QSAR and docking studies have great significance for designing novel TTR amyloidogenesis inhibitors in the future.

语种英语
WOS记录号WOS:000326327500009
项目编号21072018 ; ZY1213 ; K20120202
资助机构National Natural Science Foundation of China ; Fundamental Research Funds for the Central Universities ; Foundation of State Key Laboratory of Natural and Biomimetic Drugs
引用统计
被引频次:6[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/400002259/52313
专题北京大学药学院
北京大学药学院_药物化学系
作者单位1.Beijing Univ Chem Technol, Coll Sci, Inst Mat Med, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China
2.Peking Univ, Sch Pharmaceut Sci, State Key Lab Nat & Biomimet Drugs, Beijing 100083, Peoples R China
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GB/T 7714
Zhao LiJun,Zhang LiangRen,Lei Ming. 3D-QSAR and docking studies on 2-arylbenzoxazole and linker-Y transthyretin amyloidogenesis inhibitors[J]. SCIENCE CHINA-CHEMISTRY,2013,56(11):1550-1563.
APA Zhao LiJun,Zhang LiangRen,&Lei Ming.(2013).3D-QSAR and docking studies on 2-arylbenzoxazole and linker-Y transthyretin amyloidogenesis inhibitors.SCIENCE CHINA-CHEMISTRY,56(11),1550-1563.
MLA Zhao LiJun,et al."3D-QSAR and docking studies on 2-arylbenzoxazole and linker-Y transthyretin amyloidogenesis inhibitors".SCIENCE CHINA-CHEMISTRY 56.11(2013):1550-1563.
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