3D-QSAR and pharmacophore model study on aryl diphenolic azoles as estrogen receptor-beta ligands
文献类型：期刊论文
| 作者 | Luo, Hua-Jun1; Zou, Kun1; Huang, Nian-Yu1; Wang, Jun-Zhi1; Deng, Wei-Qiao1,2 |
| 刊名 | medicinal chemistry research
 |
| 出版日期 | 2013-09-01 |
| 卷号 | 22期号:9页码:4468-4480 |
| 关键词 | Pharmacophore 3D-QSAR Estrogen receptor-beta Prediction |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000322181300044 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/137922]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 GB/T 7714 | 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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