Specific interactions between aryl hydrocarbon receptor and dioxin congeners: ab initio fragment molecular orbital calculations

Journal of Molecular Graphics & Modelling
Eri YoshikawaNoriyuki Kurita

Abstract

Aryl hydrocarbon receptor (AhR) is a transcription factor and its function is activated by the binding of halogenated aromatic hydrocarbons such as 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) and 1,2,4-trichlorodibenzo-p-dioxin (TrCDD). TCDD is highly toxic to rat, whereas its congener TrCDD shows only a weak effect on gene expression. In order to elucidate the reason of this remarkable difference in the effect of TCDD and TrCDD, we here obtained stable structures of the complexes with rat AhR (rAhR) and TCDD/TrCDD and investigated their electronic properties by using the ab initio fragment molecular orbital (FMO) method. The results indicate that TCDD binds more strongly to rAhR than TrCDD, which is consistent with the experimentally observed toxicity of TCDD and TrCDD. Furthermore, ab initio FMO calculations elucidate that His324 and Gln381 of rAhR are important for binding TCDD, while His324 and Ser334 are important for TrCDD binding.

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Citations

Oct 11, 2011·Journal of Chemical Information and Modeling·Ilaria MottoLaura Bonati
Aug 28, 2012·Toxicological Sciences : an Official Journal of the Society of Toxicology·Reza FarmahinSean W Kennedy
Mar 14, 2012·Physical Chemistry Chemical Physics : PCCP·Dmitri G FedorovKazuo Kitaura
Aug 27, 2011·Chemical Reviews·Mark S GordonLyudmila V Slipchenko

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