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Comparative QSAR studies using HQSAR, CoMFA, and CoMSIA methods on cyclic sulfone hydroxyethylamines as BACE1 inhibitors

文献类型：期刊论文

作者Zhang, Shuqun2; Lin, Zichun3; Pu, Yinglan2,4; Zhang, Yunqin2; Zhang, Li4; Zuo, Zhili1,2,5
刊名COMPUTATIONAL BIOLOGY AND CHEMISTRY
出版日期2017-04
卷号67页码:38-47
关键词BACE1 AD HQSAR CoMFA CoMSIA
ISSN号1476-9271
DOI10.1016/j.compbiolchem.2016.12.008
文献子类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.
WOS关键词MOLECULAR SIMILARITY INDEXES ; PARTIAL LEAST-SQUARES ; ALZHEIMERS-DISEASE ; VALIDATION ; BINDING ; ENZYME ; FIELD
资助项目State Key Laboratory of Phytochemistry and Plant Resources in West China[00000000] ; Kunming Institute of Botany[00000000] ; Chinese Academy of Sciences[P2013-ZZ05] ; Basic Research Plan of Yunnan Provincial Science and Technology Department[2014FA042] ; State Key Laboratory of Drug Research[00000000] ; Shanghai Institute of Materia Medica[00000000] ; Chinese Academy of Sciences[00000000]
WOS研究方向Life Sciences & Biomedicine - Other Topics ; Computer Science
语种英语
WOS记录号WOS:000395598000005
出版者ELSEVIER SCI LTD
源URL[http://119.78.100.183/handle/2S10ELR8/272732]  
专题新药研究国家重点实验室
中科院受体结构与功能重点实验室
通讯作者Zuo, Zhili
作者单位1.Yunnan Key Lab Nat Med Chem, Kunming, Peoples R China;
2.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources West Ch, Kunming, Peoples R China;
3.Lib Yunnan Prov, Kunming, Peoples R China;
4.Sichuan Univ Sci & Engn, Sch Chem & Pharmaceut Engn, Zigong 643000, Peoples R China;
5.Chinese Acad Sci, Shanghai Inst Mat Medico, State Key Lab Drug Res, Shanghai, Peoples R China
推荐引用方式
GB/T 7714		 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,2017,67:38-47.
APA Zhang, Shuqun,Lin, Zichun,Pu, Yinglan,Zhang, Yunqin,Zhang, Li,&Zuo, Zhili.(2017).Comparative QSAR studies using HQSAR, CoMFA, and CoMSIA methods on cyclic sulfone hydroxyethylamines as BACE1 inhibitors.COMPUTATIONAL BIOLOGY AND CHEMISTRY,67,38-47.
MLA Zhang, Shuqun,et al."Comparative QSAR studies using HQSAR, CoMFA, and CoMSIA methods on cyclic sulfone hydroxyethylamines as BACE1 inhibitors".COMPUTATIONAL BIOLOGY AND CHEMISTRY 67(2017):38-47.

入库方式： OAI收割

来源：上海药物研究所

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