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3D QSAR studies on peroxisome proliferator-activated receptor gamma agonists using CoMFA and CoMSIA
Alternative TitleJ. Mol. Model.
Liao, CZ; Xie, AH; Zhou, JJ; Shi, LM; Li, ZB; Lu, XP
2004-06-01
Source PublicationJOURNAL OF MOLECULAR MODELING
ISSN0948-5023
Volume10Issue:3Pages:165-177
AbstractThe peroxisome proliferator-activated receptors (PPARs) have increasingly become attractive targets for developing novel anti-type 2 diabetic drugs. We employed comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) to study three-dimensional quantitative structure-activity relationship (3D QSAR) based on existing agonists of PPARgamma (including five thiazolidinediones and 74 tyrosine-based compounds). Predictive 3D QSAR models with conventional r(2) and cross-validated coefficient (q(2)) values up to 0.974 and 0.642 for CoMFA and 0.979 and 0.686 for COMSIA were established using the SYBYL package. These models were validated by a test set containing 18 compounds. The CoMFA and CoMSIA field distributions are in general agreement with the structural characteristics of the binding pockets of PPARgamma, which demonstrates that the 3D QSAR models built here are very useful in predicting activities of novel compounds for activating PPARgamma.; The peroxisome proliferator-activated receptors (PPARs) have increasingly become attractive targets for developing novel anti-type 2 diabetic drugs. We employed comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) to study three-dimensional quantitative structure-activity relationship (3D QSAR) based on existing agonists of PPARgamma (including five thiazolidinediones and 74 tyrosine-based compounds). Predictive 3D QSAR models with conventional r(2) and cross-validated coefficient (q(2)) values up to 0.974 and 0.642 for CoMFA and 0.979 and 0.686 for COMSIA were established using the SYBYL package. These models were validated by a test set containing 18 compounds. The CoMFA and CoMSIA field distributions are in general agreement with the structural characteristics of the binding pockets of PPARgamma, which demonstrates that the 3D QSAR models built here are very useful in predicting activities of novel compounds for activating PPARgamma.
Keyword3d Qsar Comfa Comsia Ppar Thiazolidinedione Insulin Sensitizer Drug Design
SubtypeArticle
WOS HeadingsScience & Technology ; Life Sciences & Biomedicine ; Physical Sciences ; Technology
DOI10.1007/s00894-003-0175-4
URL查看原文
Indexed BySCI
Language英语
WOS KeywordMOLECULAR SIMILARITY INDEXES ; THIAZOLIDINEDIONE ANTIHYPERGLYCEMIC AGENTS ; BETA-PHENYLPROPANOIC ACIDS ; PPAR-GAMMA ; LIGAND-BINDING ; BIOLOGICAL-ACTIVITY ; CRYSTAL-STRUCTURE ; FIELD ANALYSIS ; OPTIMIZATION ; SELECTIVITY
WOS Research AreaBiochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
WOS SubjectBiochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
WOS IDWOS:000221729000001
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Cited Times:25[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/4893
Collection研究所(批量导入)
Affiliation1.Tsing Hua Univ, Res Inst, Chipscreen Biosci Ltd, Shenzhen 518057, Guangdong, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Liao, CZ,Xie, AH,Zhou, JJ,et al. 3D QSAR studies on peroxisome proliferator-activated receptor gamma agonists using CoMFA and CoMSIA[J]. JOURNAL OF MOLECULAR MODELING,2004,10(3):165-177.
APA Liao, CZ,Xie, AH,Zhou, JJ,Shi, LM,Li, ZB,&Lu, XP.(2004).3D QSAR studies on peroxisome proliferator-activated receptor gamma agonists using CoMFA and CoMSIA.JOURNAL OF MOLECULAR MODELING,10(3),165-177.
MLA Liao, CZ,et al."3D QSAR studies on peroxisome proliferator-activated receptor gamma agonists using CoMFA and CoMSIA".JOURNAL OF MOLECULAR MODELING 10.3(2004):165-177.
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