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3D-QSAR and pharmacophore model study on aryl diphenolic azoles as estrogen receptor-β ligands
- Source :
- Medicinal Chemistry Research. 22:4468-4480
- Publication Year :
- 2013
- Publisher :
- Springer Science and Business Media LLC, 2013.
-
Abstract
- Pharmacophore and three-dimensional quantitative structure–activity relationship (3D-QSAR) model of 106 aryl diphenolic azoles as estrogen receptor-β 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 (pIC50) 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-β ligands.
- Subjects :
- Quantitative structure–activity relationship
Chemistry
Hydrogen bond
Stereochemistry
Aryl
Organic Chemistry
Estrogen receptor
Biological activity
Aromaticity
Combinatorial chemistry
chemistry.chemical_compound
General Pharmacology, Toxicology and Pharmaceutics
Pharmacophore
Estrogen receptor beta
Subjects
Details
- ISSN :
- 15548120 and 10542523
- Volume :
- 22
- Database :
- OpenAIRE
- Journal :
- Medicinal Chemistry Research
- Accession number :
- edsair.doi...........8b94b002de7fe181c66e2ca523805cb6