Protein-based alignment in 3D-QSAR of FBPase inhibitors
文献类型：期刊论文
| 作者 | Yi, Ping1,2; Di, Ying-Tong2 ; Liu, Wei1; Hao, Xiao-Jiang2; Ming, Yong1; Huang, Du-Shu1; Yang, Jin1; Yi, Zhong-Zhou1; Li, Zi-Jing1; Yang, Rui-Dong1
|
| 刊名 | EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
 |
| 出版日期 | 2011-03-01 |
| 卷号 | 46期号:3页码:885-892 |
| ISSN号 | 0223-5234 |
| 关键词 | 3D-QSAR GOLD CoMFA FBPase |
| 通讯作者 | Liu, W (reprint author), Honghe Univ, Key Lab Nat Pharmaceut & Chem Biol Yunnan Prov, Mengzi 661100, Peoples R China |
| 英文摘要 | Three-dimensional quantitative structure activity relationship (3D-QSAR) studies were performed on Frusectose-1, 6-bisphosphatase (FBPase) inhibitors, based on molecular docking obtained by using GOLD and comparative molecular field analysis (CoMFA). Three random splits into training and test sets had been performed and the high leave-one-out (LOO) cross-validated correlation coefficients q(2) of 0.781, 0.725 and 0.801, respectively, revealed that the models are useful tools for the prediction of test sets as well as newly designed structures against FBPase activity. The superimposed CoMFA models on the receptor site of FBPase are guiding the design of potential inhibitory structures directed against FBPase activity. (C) 2011 Elsevier Masson SAS. All rights reserved. |
| 学科主题 | Pharmacology & Pharmacy |
| 类目[WOS] | Chemistry, Medicinal |
| 研究领域[WOS] | Pharmacology & Pharmacy |
| 关键词[WOS] | MOLECULAR-FORCE FIELD ; FRUCTOSE 1,6-BISPHOSPHATASE ; AMP MIMICS ; FRUCTOSE-1,6-BISPHOSPHATASE INHIBITORS ; BENZOXAZOLE BENZENESULFONAMIDES ; ALLOSTERIC INHIBITORS ; GENETIC ALGORITHM ; 3D QSAR ; MMFF94 ; DESIGN |
| 资助信息 | key subject of Yunnan Province |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000288469200009 |
| 公开日期 | 2012-04-10 |
| 源URL | [http://ir.kib.ac.cn/handle/151853/5327]  |
| 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.Honghe Univ, Key Lab Nat Pharmaceut & Chem Biol Yunnan Prov, Mengzi 661100, Peoples R China 2.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources W China, Kunming 650204, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yi, Ping,Di, Ying-Tong,Liu, Wei,et al. Protein-based alignment in 3D-QSAR of FBPase inhibitors[J]. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,2011,46(3):885-892. |
| APA | Yi, Ping.,Di, Ying-Tong.,Liu, Wei.,Hao, Xiao-Jiang.,Ming, Yong.,...&Zhang, Ju-Cheng.(2011).Protein-based alignment in 3D-QSAR of FBPase inhibitors.EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,46(3),885-892. |
| MLA | Yi, Ping,et al."Protein-based alignment in 3D-QSAR of FBPase inhibitors".EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY 46.3(2011):885-892. |
入库方式： OAI收割
来源：昆明植物研究所
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。