3D QSAR studies on peroxisome proliferator-activated receptor gamma agonists using CoMFA and CoMSIA
文献类型：期刊论文
| 作者 | Liao, CZ; Xie, AH; Zhou, JJ; Shi, LM; Li, ZB; Lu, XP |
| 刊名 | JOURNAL OF MOLECULAR MODELING
 |
| 出版日期 | 2004-06-01 |
| 卷号 | 10期号:3页码:165-177 |
| 关键词 | 3D QSAR CoMFA CoMSIA PPAR thiazolidinedione insulin sensitizer drug design |
| ISSN号 | 0948-5023 |
| 其他题名 | J. Mol. Model. |
| 中文摘要 | 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. |
| 英文摘要 | 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. |
| WOS标题词 | Science & Technology ; Life Sciences & Biomedicine ; Physical Sciences ; Technology |
| 类目[WOS] | Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications |
| 研究领域[WOS] | Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science |
| 关键词[WOS] | MOLECULAR SIMILARITY INDEXES ; THIAZOLIDINEDIONE ANTIHYPERGLYCEMIC AGENTS ; BETA-PHENYLPROPANOIC ACIDS ; PPAR-GAMMA ; LIGAND-BINDING ; BIOLOGICAL-ACTIVITY ; CRYSTAL-STRUCTURE ; FIELD ANALYSIS ; OPTIMIZATION ; SELECTIVITY |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000221729000001 |
| 公开日期 | 2013-11-05 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/4893]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | 1.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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：过程工程研究所
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