| Design and prediction of new acetylcholinesterase inhibitor via quantitative structure activity relationship of huprines derivatives | |
Zhang, Shuqun1; Hou, Bo1; Yang, Huaiyu2; Zuo, Zhili1,2
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| 2016-05-01 | |
| 发表期刊 | ARCHIVES OF PHARMACAL RESEARCH
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| 卷号 | 39期号:5页码:591-602 |
| 摘要 | Acetylcholinesterase (AChE) is an important enzyme in the pathogenesis of Alzheimer's disease (AD). Comparative quantitative structure-activity relationship (QSAR) analyses on some huprines inhibitors against AChE were carried out using comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA), and hologram QSAR (HQSAR) methods. Three highly predictive QSAR models were constructed successfully based on the training set. The CoMFA, CoMSIA, and HQSAR models have values of r (2) = 0.988, q (2) = 0.757, ONC = 6; r (2) = 0.966, q (2) = 0.645, ONC = 5; and r (2) = 0.957, q (2) = 0.736, ONC = 6. The predictabilities were validated using an external test sets, and the predictive r (2) values obtained by the three models were 0.984, 0.973, and 0.783, respectively. The analysis was performed by combining the CoMFA and CoMSIA field distributions with the active sites of the AChE to further understand the vital interactions between huprines and the protease. On the basis of the QSAR study, 14 new potent molecules have been designed and six of them are predicted to be more active than the best active compound 24 described in the literature. The final QSAR models could be helpful in design and development of novel active AChE inhibitors. |
| 关键词 | Ache Ad Hqsar Comfa Comsia Huprines Inhibitors |
| DOI | 10.1007/s12272-016-0709-9 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000376650300001 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.kib.ac.cn/handle/151853/26254 |
| 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.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 200031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Shuqun,Hou, Bo,Yang, Huaiyu,et al. Design and prediction of new acetylcholinesterase inhibitor via quantitative structure activity relationship of huprines derivatives[J]. ARCHIVES OF PHARMACAL RESEARCH,2016,39(5):591-602. |
| APA | Zhang, Shuqun,Hou, Bo,Yang, Huaiyu,&Zuo, Zhili.(2016).Design and prediction of new acetylcholinesterase inhibitor via quantitative structure activity relationship of huprines derivatives.ARCHIVES OF PHARMACAL RESEARCH,39(5),591-602. |
| MLA | Zhang, Shuqun,et al."Design and prediction of new acetylcholinesterase inhibitor via quantitative structure activity relationship of huprines derivatives".ARCHIVES OF PHARMACAL RESEARCH 39.5(2016):591-602. |
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