Modeling of the aryl hydrocarbon receptor (AhR) ligand binding domain and its utility in virtual ligand screening to predict new AhR ligands.
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ABSTRACT:
SUBMITTER: Bisson WH
PROVIDER: S-EPMC3289977 | biostudies-literature | 2009 Sep
REPOSITORIES: biostudies-literature
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Modeling of the aryl hydrocarbon receptor (AhR) ligand binding domain and its utility in virtual ligand screening to predict new AhR ligands.
Bisson William H WH Koch Daniel C DC O'Donnell Edmond F EF Khalil Sammy M SM Kerkvliet Nancy I NI Tanguay Robert L RL Abagyan Ruben R Kolluri Siva Kumar SK
Journal of medicinal chemistry 20090901 18
The aryl hydrocarbon receptor (AhR) is a ligand-activated transcription factor; the AhR Per-AhR/Arnt-Sim (PAS) domain binds ligands. We developed homology models of the AhR PAS domain to characterize previously observed intra- and interspecies differences in ligand binding using molecular docking. In silico structure-based virtual ligand screening using our model resulted in the identification of pinocembrin and 5-hydroxy-7-methoxyflavone, which promoted nuclear translocation and transcriptional ...[more]
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2019-10-01 | GSE121101 | GEO
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