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题名: 3D-QSAR and pharmacophore model study on aryl diphenolic azoles as estrogen receptor-beta ligands
作者: Luo, Hua-Jun1;  Zou, Kun1;  Huang, Nian-Yu1;  Wang, Jun-Zhi1;  Deng, Wei-Qiao1, 2
关键词: Pharmacophore ;  3D-QSAR ;  Estrogen receptor-beta ;  Prediction
刊名: MEDICINAL CHEMISTRY RESEARCH
发表日期: 2013-09-01
DOI: 10.1007/s00044-012-0459-2
卷: 22, 期:9, 页:4468-4480
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine
类目[WOS]: Chemistry, Medicinal
研究领域[WOS]: Pharmacology & Pharmacy
英文摘要: Pharmacophore and three-dimensional quantitative structure-activity relationship (3D-QSAR) model of 106 aryl diphenolic azoles as estrogen receptor-beta ligands were proposed. The best pharmacophore model, five-site model including two hydrogen bond donors and three aromatic rings, has been established. The biological activity values (pIC(50)) and classification (active or inactive) of compounds were predicted by 3D-QSAR model. The model correlation coefficient (R (2)) is 0.9623. The classification accuracies in predicting for training, test, and total datasets are 97.5, 84.6, and 94.3 %, respectively. The 3D-QSAR model maps revealed that hydrogen bond donor, hydrophobic, and electron-withdrawing fields would be the essential factors for designing new ligands with higher biological activity. The results indicate that the combination of pharmacophore and 3D-QSAR analyses could be a powerful modeling tool for finding novel estrogen receptor-beta ligands.
关键词[WOS]: ER-BETA ;  BINDING AFFINITIES ;  SELECTIVE LIGANDS ;  MODULATORS ;  DOCKING ;  DISEASE ;  SERIES ;  CLASSIFICATION ;  EXPRESSION ;  AGONISTS
语种: 英语
WOS记录号: WOS:000322181300044
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137922
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.China Three Gorges Univ, Coll Chem & Life Sci, Hubei Key Lab Nat Prod Res & Dev, Yichang 443002, Hubei, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
Luo, Hua-Jun,Zou, Kun,Huang, Nian-Yu,et al. 3D-QSAR and pharmacophore model study on aryl diphenolic azoles as estrogen receptor-beta ligands[J]. MEDICINAL CHEMISTRY RESEARCH,2013,22(9):4468-4480.
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