Comparative QSAR studies using HQSAR, CoMFA, and CoMSIA methods on cyclic sulfone hydroxyethylamines as BACE1 inhibitors
Zhang, Shuqun1; Lin, Zichun2; Pu, Yinglan1,3; Zhang, Yunqin1; Zhang, Li3; Zuo, Zhili1,4,5
2017-04-01
Source PublicationCOMPUTATIONAL BIOLOGY AND CHEMISTRY
Volume67Issue:1Pages:38-47
AbstractThe 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.
KeywordBace1 Ad Hqsar Comfa Comsia
DOI10.1016/j.compbiolchem.2016.12.008
Indexed BySCI
Language英语
WOS IDWOS:000395598000005
Citation statistics
Document Type期刊论文
Identifierhttp://ir.kib.ac.cn/handle/151853/51012
Collection植物化学与西部植物资源持续利用国家重点实验室
Affiliation1.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
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(1):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(1),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 67.1(2017):38-47.
Files in This Item: Download All
File Name/Size DocType Version Access License
zhang2017.pdf(1591KB)期刊论文作者接受稿开放获取CC BY-NC-SAView Download
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zhang, Shuqun]'s Articles
[Lin, Zichun]'s Articles
[Pu, Yinglan]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhang, Shuqun]'s Articles
[Lin, Zichun]'s Articles
[Pu, Yinglan]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhang, Shuqun]'s Articles
[Lin, Zichun]'s Articles
[Pu, Yinglan]'s Articles
Terms of Use
No data!
Social Bookmark/Share
File name: zhang2017.pdf
Format: Adobe PDF
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.