Self-organizing molecular field analysis on human beta-secretase nonpeptide inhibitors: 5, 5-disubstituted aminohydantoins
文献类型：期刊论文
| 作者 | Li, Zhi1,2; Zhou, Meng1,2; Wu, Feng1,2; Li, Rui1,2,3; Ding, Zhenyu1,2 |
| 刊名 | EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
 |
| 出版日期 | 2011-01 |
| 卷号 | 46期号:1页码:58-64 |
| 关键词 | BACE-1 3D-QSAR SOMFA Aminohydantoins Autodock4 |
| ISSN号 | 0223-5234 |
| DOI | 10.1016/j.ejmech.2010.10.014 |
| 文献子类 | Article |
| 英文摘要 | 5, 5-disubstituted aminohydantoins have been recently reported as potent and selective human beta-secretase (BACE-1) inhibitors. Self-Organizing Molecular Field Analysis (SOMFA) is used to study the correlation between the molecular properties and biological activities of the 5, 5-disubstituted aminohydantoins inhibitors. Four different alignments and two charge-assigning methods were investigated. The model derived from the superposition of docked conformation with AM1 charge showed satisfied predictive ability, which has good non-cross-validated r(2) (0.842), cross-validated q(2) (0.792). F-test value (254.75) and satisfied predictive ability r(pred)(2) (0.721). Analysis of SOMFA model may provide some useful information in the design of BACE-1 inhibitors with better spectrum of activity. (C) 2010 Elsevier Masson SAS. All rights reserved. |
| WOS关键词 | PYRIDINYL AMINOHYDANTOINS ; ALZHEIMERS-DISEASE ; BACE1 INHIBITORS ; PROTEIN ; IDENTIFICATION ; PROGRESS ; BINDING ; SITE |
| 资助项目 | National Science Foundation of China[30901743] ; State Key Laboratory of Drug Research[00000000] ; Ministry of Education[00000000] |
| WOS研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:000286905400007 |
| 出版者 | ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/278644]  |
| 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 | Li, Rui |
| 作者单位 | 1.Sichuan Univ, W China Hosp, State Key Lab Biotherapy, Chengdu 610041, Peoples R China; 2.Sichuan Univ, W China Hosp, Ctr Canc, Chengdu 610041, Peoples R China; 3.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Zhi,Zhou, Meng,Wu, Feng,et al. Self-organizing molecular field analysis on human beta-secretase nonpeptide inhibitors: 5, 5-disubstituted aminohydantoins[J]. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,2011,46(1):58-64. |
| APA | Li, Zhi,Zhou, Meng,Wu, Feng,Li, Rui,&Ding, Zhenyu.(2011).Self-organizing molecular field analysis on human beta-secretase nonpeptide inhibitors: 5, 5-disubstituted aminohydantoins.EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,46(1),58-64. |
| MLA | Li, Zhi,et al."Self-organizing molecular field analysis on human beta-secretase nonpeptide inhibitors: 5, 5-disubstituted aminohydantoins".EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY 46.1(2011):58-64. |
入库方式： OAI收割
来源：上海药物研究所
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