| 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
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| 2017-04-01 | |
| 发表期刊 | COMPUTATIONAL BIOLOGY AND CHEMISTRY
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| 卷号 | 67期号:1页码:38-47 |
| 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. |
| 关键词 | Bace1 Ad Hqsar Comfa Comsia |
| DOI | 10.1016/j.compbiolchem.2016.12.008 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000395598000005 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.kib.ac.cn/handle/151853/51012 |
| 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.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 |
| 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(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. |
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| zhang2017.pdf（1591KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | 浏览 下载 | |
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