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, Shuqun1; Lin, Zichun2; Pu, Yinglan1,3; Zhang, Yunqin1; Zhang, Li3; Zuo, Zhili1,4,5
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| 刊名 | COMPUTATIONAL BIOLOGY AND CHEMISTRY
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| 出版日期 | 2017-04-01 |
| 卷号 | 67期号:1页码:38-47 |
| 关键词 | BACE1 AD HQSAR CoMFA CoMSIA |
| 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:000395598000005 |
| 源URL | [http://ir.kib.ac.cn/handle/151853/51012]  |
| 专题 | 昆明植物研究所_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. |
入库方式： OAI收割
来源：昆明植物研究所
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