Protein-based alignment in 3D-QSAR of FBPase inhibitors
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; Zhang, Ju-Cheng1
2011-03-01
发表期刊EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
ISSN0223-5234
卷号46期号:3页码:885-892
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.
关键词3d-qsar Gold Comfa Fbpase
资助信息key subject of Yunnan Province
收录类别SCI
语种英语
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文献类型期刊论文
条目标识符http://ir.kib.ac.cn/handle/151853/5327
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.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
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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.
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