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题名: Comparative QSAR studies using HQSAR, CoMFA, and CoMSIA methods on cyclic sulfone hydroxyethylamines as BACE1 inhibitors
作者: Zhang, Shuqun1; Lin, Zichun2; Pu, Yinglan1, 3; Zhang, Yunqin1; Zhang, Li3; Zuo, Zhili1, 4, 5
刊名: COMPUTATIONAL BIOLOGY AND CHEMISTRY
出版日期: 2017-04-01
卷号: 67, 页码:38-47
关键词: BACE1 ; AD ; HQSAR ; CoMFA ; CoMSIA
DOI: 10.1016/j.compbiolchem.2016.12.008
文章类型: Article
英文摘要: The inhibition of beta-secretase (BACE1) is currently the main pharmacological strategy available for Alzheimer's disease (AD). 2D QSAR and 3D QSAR analysis on some cyclic sulfone hydroxyethylamines inhibitors against S-secretase (IC50: 0.002-2.75 mu,M)were carried out using hologram QSAR (HQSAR), comparative molecular field analysis (CoMFA), and comparative molecular similarity indices analysis (CoMSIA) methods. The best model based on the training set was generated with a HQSAR q(2) value of 0.693 and r(2) value of 0.981; a CoMFA q(2) value of 0.534 and r(2) value of 0.913; and a CoMSIA q(2) value of 0.512 and r(2) value of 0.973. In order to gain further understand of the vital interactions between cyclic sulfone hydroxyethylamines and the protease, the analysis was performed by combining the CoMFA and CoMSIA field distributions with the active sites of the BACE1. The final QSAR models could be helpful in the design and development of novel active BACE1 inhibitors. (C) 2016 Elsevier Ltd. All rights reserved.
类目[WOS]: Biology ; Computer Science, Interdisciplinary Applications
研究领域[WOS]: Life Sciences & Biomedicine - Other Topics ; Computer Science
关键词[WOS]: MOLECULAR SIMILARITY INDEXES ; PARTIAL LEAST-SQUARES ; ALZHEIMERS-DISEASE ; VALIDATION ; BINDING ; ENZYME ; FIELD
收录类别: SCI
项目资助者: State Key Laboratory of Phytochemistry and Plant Resources in West China ; Kunming Institute of Botany ; Chinese Academy of Sciences(P2013-ZZ05) ; Basic Research Plan of Yunnan Provincial Science and Technology Department(2014FA042) ; State Key Laboratory of Drug research ; Shanghai Institute of Materia Medica ; Chinese Academy of Sciences
语种: 英语
WOS记录号: WOS:000395598000005
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内容类型: 期刊论文
URI标识: http://ir.kib.ac.cn/handle/151853/51012
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作者单位: 1.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources West Ch, Kunming, Peoples R China
2.Lib Yunnan Prov, Kunming, Peoples R China
3.Sichuan Univ Sci & Engn, Sch Chem & Pharmaceut Engn, Zigong 643000, Peoples R China
4.Yunnan Key Lab Nat Med Chem, Kunming, Peoples R China
5.Chinese Acad Sci, Shanghai Inst Mat Medico, State Key Lab Drug Res, Shanghai, Peoples R China

Recommended Citation:
Zhang, Shuqun,Lin, Zichun,Pu, Yinglan,et al. Comparative QSAR studies using HQSAR, CoMFA, and CoMSIA methods on cyclic sulfone hydroxyethylamines as BACE1 inhibitors[J]. COMPUTATIONAL BIOLOGY AND CHEMISTRY,2017,67(1):38-47.
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