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3D-QSAR and pharmacophore model study on aryl diphenolic azoles as estrogen receptor-beta ligands
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
2013-09-01
DOI10.1007/s00044-012-0459-2
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
关键词[WOS]ER-BETA ; BINDING AFFINITIES ; SELECTIVE LIGANDS ; MODULATORS ; DOCKING ; DISEASE ; SERIES ; CLASSIFICATION ; EXPRESSION ; AGONISTS
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.
语种英语
WOS记录号WOS:000322181300044
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137922
专题中国科学院大连化学物理研究所
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
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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.
APA Luo, Hua-Jun,Zou, Kun,Huang, Nian-Yu,Wang, Jun-Zhi,&Deng, Wei-Qiao.(2013).3D-QSAR and pharmacophore model study on aryl diphenolic azoles as estrogen receptor-beta ligands.MEDICINAL CHEMISTRY RESEARCH,22(9),4468-4480.
MLA Luo, Hua-Jun,et al."3D-QSAR and pharmacophore model study on aryl diphenolic azoles as estrogen receptor-beta ligands".MEDICINAL CHEMISTRY RESEARCH 22.9(2013):4468-4480.
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