Design and prediction of new acetylcholinesterase inhibitor via quantitative structure activity relationship of huprines derivatives
文献类型：期刊论文
| 作者 | Zhang, Shuqun1; Hou, Bo1; Yang, Huaiyu2; Zuo, Zhili1,2 |
| 刊名 | ARCHIVES OF PHARMACAL RESEARCH
 |
| 出版日期 | 2016-05 |
| 卷号 | 39期号:5页码:591-602 |
| 关键词 | AChE AD HQSAR CoMFA CoMSIA Huprines inhibitors |
| ISSN号 | 0253-6269 |
| DOI | 10.1007/s12272-016-0709-9 |
| 文献子类 | Article |
| 英文摘要 | 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. |
| WOS关键词 | ATOMIC PHYSICOCHEMICAL PARAMETERS ; IN-VITRO PHARMACOLOGY ; PARTIAL LEAST-SQUARES ; ALZHEIMERS-DISEASE ; TACRINE-HUPERZINE ; BIOLOGICAL-ACTIVITY ; POTENTIAL INTEREST ; AGGREGATION ; BINDING ; HYBRIDS |
| 资助项目 | State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany, Chinese Academy of Sciences[P2013-ZZ05] ; State Key Laboratory of Drug research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences[00000000] |
| WOS研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:000376650300001 |
| 出版者 | PHARMACEUTICAL SOC KOREA |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/276053]  |
| 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.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. |
入库方式： OAI收割
来源：上海药物研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。