Research article summary (published 22 Sep 2009):

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

Full 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.

Author information

Author/s: 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);

Affiliation: Cancer Biology Laboratory, Environmental Health Sciences Center, Oregon State University, Corvallis, Oregon 97331, USA.

Grants: P30ES00210 (Agency:NIEHS NIH HHS) ; T32ES07060 (Agency:NIEHS NIH HHS)

Journal and publication information

Publication Type: Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.

Journal: Journal of medicinal chemistry (J Med Chem), published in United States. (Language: eng)

Reference: 2009-Sep; vol 52 (issue 18) : pp 5635-41

Dates: Created 2009/09/17; Completed 2009/10/14;

PMID: 19719119, status: MEDLINE (last retrieval date: 10/14/2009, IMS Date: )

Sourced from the National Library of Medicine. Abstract text and other information may be subject to copyright.

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MeSH headings (categories)

This article was linked to the MESH Headings shown below.

Amino Acid Sequence Animals Cell Line Cell Nucleus - metabolism Drug Evaluation, Preclinical Humans Ligands Mice Models, Molecular

Models, Molecular Molecular Sequence Data Phylogeny Protein Conformation Protein Structure, Tertiary Protein Transport Receptors, Aryl Hydrocarbon - chemistry; genetics; metabolism Transcriptional Activation - drug effects User-Computer Interface

Associated Chemicals: Ligands (0) ; Receptors, Aryl Hydrocarbon (0)

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