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J Med Chem. 2009 Sep 24;52(18):5635-41. doi: 10.1021/jm900199u.

Modeling of the aryl hydrocarbon receptor (AhR) ligand binding domain and its utility in virtual ligand screening to predict new AhR ligands.

Author information

  • 1Cancer Biology Laboratory, Environmental Health Sciences Center, Oregon State University, Corvallis, Oregon 97331, USA.

Abstract

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 activation of AhR and AhR-dependent induction of endogenous target genes.

PMID:
19719119
[PubMed - indexed for MEDLINE]
PMCID:
PMC3289977
Free PMC Article

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