Homology modeling to screen for potential binding of contaminants to thyroid hormone receptor and transthyretin in glaucous gull (Larus hyperboreus) and herring gull (Larus argentatus)
Thyroid hormone disrupting chemicals (THDCs) are of major concern in ecotoxicology. With the increased number of emerging chemicals on the market there is a need to screen for potential THDCs in a cost-efficient way, and in silico modeling is an alternative to address this issue. In this study homol...
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Online Access: | https://hdl.handle.net/10037/17578 https://doi.org/10.1016/j.comtox.2020.100120 |
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ftunivtroemsoe:oai:munin.uit.no:10037/17578 2023-05-15T14:27:19+02:00 Homology modeling to screen for potential binding of contaminants to thyroid hormone receptor and transthyretin in glaucous gull (Larus hyperboreus) and herring gull (Larus argentatus) Mortensen, Åse-Karen Mæhre, Silje Kristiansen, kurt Heimstad, Eldbjørg Sofie Gabrielsen, Geir W. Jenssen, Bjørn Munro Sylte, Ingebrigt 2020-01-11 https://hdl.handle.net/10037/17578 https://doi.org/10.1016/j.comtox.2020.100120 eng eng Elsevier Computational Toxicology info:eu-repo/grantAgreement/RCN/POLARPROG/268419/Norway/The Ecological Relevance of Thyroid Disruptive Chemicals in Arctic Glaucous Gulls// Mortensen Å, Mæhre S, Kristiansen k, Heimstad Es, Gabrielsen GW, Jenssen BM, Sylte IS. Homology modeling to screen for potential binding of contaminants to thyroid hormone receptor and transthyretin in glaucous gull (Larus hyperboreus) and herring gull (Larus argentatus). Computational Toxicology. 2020;13 FRIDAID 1798751 doi:10.1016/j.comtox.2020.100120 2468-1113 https://hdl.handle.net/10037/17578 openAccess Copyright 2020 The Author(s) VDP::Medical disciplines: 700 VDP::Medisinske Fag: 700 Journal article Tidsskriftartikkel Peer reviewed publishedVersion 2020 ftunivtroemsoe https://doi.org/10.1016/j.comtox.2020.100120 2021-06-25T17:57:17Z Thyroid hormone disrupting chemicals (THDCs) are of major concern in ecotoxicology. With the increased number of emerging chemicals on the market there is a need to screen for potential THDCs in a cost-efficient way, and in silico modeling is an alternative to address this issue. In this study homology modeling and docking was used to screen a list of 626 compounds for potential thyroid hormone disrupting properties in two gull species. The tested compounds were known contaminants or emerging contaminants predicted to have the potential to reach the Arctic. Models of transthyretin (TTR) and thyroid hormone receptor α and β (TRα and TRβ) from the Arctic top predator glaucous gull ( Larus hyperboreus ) and temperate predator herring gull ( Larus argentatus ) were constructed and used to predict the binding affinity of the compounds to the thyroid hormone (TH) binding sites. The modeling predicted that 28, 4 and 330 of the contaminants would bind to TRα, TRβ and TTR respectively. These compounds were in general halogenated, aromatic and had polar functional groups, like that of THs. However, the predicted binders did not necessarily have all these properties, such as the per- and polyfluoroalkyl substances that are not aromatic and still bind to the proteins. Article in Journal/Newspaper Arctic Arctic Glaucous Gull Larus hyperboreus University of Tromsø: Munin Open Research Archive Arctic Computational Toxicology 13 100120 |
institution |
Open Polar |
collection |
University of Tromsø: Munin Open Research Archive |
op_collection_id |
ftunivtroemsoe |
language |
English |
topic |
VDP::Medical disciplines: 700 VDP::Medisinske Fag: 700 |
spellingShingle |
VDP::Medical disciplines: 700 VDP::Medisinske Fag: 700 Mortensen, Åse-Karen Mæhre, Silje Kristiansen, kurt Heimstad, Eldbjørg Sofie Gabrielsen, Geir W. Jenssen, Bjørn Munro Sylte, Ingebrigt Homology modeling to screen for potential binding of contaminants to thyroid hormone receptor and transthyretin in glaucous gull (Larus hyperboreus) and herring gull (Larus argentatus) |
topic_facet |
VDP::Medical disciplines: 700 VDP::Medisinske Fag: 700 |
description |
Thyroid hormone disrupting chemicals (THDCs) are of major concern in ecotoxicology. With the increased number of emerging chemicals on the market there is a need to screen for potential THDCs in a cost-efficient way, and in silico modeling is an alternative to address this issue. In this study homology modeling and docking was used to screen a list of 626 compounds for potential thyroid hormone disrupting properties in two gull species. The tested compounds were known contaminants or emerging contaminants predicted to have the potential to reach the Arctic. Models of transthyretin (TTR) and thyroid hormone receptor α and β (TRα and TRβ) from the Arctic top predator glaucous gull ( Larus hyperboreus ) and temperate predator herring gull ( Larus argentatus ) were constructed and used to predict the binding affinity of the compounds to the thyroid hormone (TH) binding sites. The modeling predicted that 28, 4 and 330 of the contaminants would bind to TRα, TRβ and TTR respectively. These compounds were in general halogenated, aromatic and had polar functional groups, like that of THs. However, the predicted binders did not necessarily have all these properties, such as the per- and polyfluoroalkyl substances that are not aromatic and still bind to the proteins. |
format |
Article in Journal/Newspaper |
author |
Mortensen, Åse-Karen Mæhre, Silje Kristiansen, kurt Heimstad, Eldbjørg Sofie Gabrielsen, Geir W. Jenssen, Bjørn Munro Sylte, Ingebrigt |
author_facet |
Mortensen, Åse-Karen Mæhre, Silje Kristiansen, kurt Heimstad, Eldbjørg Sofie Gabrielsen, Geir W. Jenssen, Bjørn Munro Sylte, Ingebrigt |
author_sort |
Mortensen, Åse-Karen |
title |
Homology modeling to screen for potential binding of contaminants to thyroid hormone receptor and transthyretin in glaucous gull (Larus hyperboreus) and herring gull (Larus argentatus) |
title_short |
Homology modeling to screen for potential binding of contaminants to thyroid hormone receptor and transthyretin in glaucous gull (Larus hyperboreus) and herring gull (Larus argentatus) |
title_full |
Homology modeling to screen for potential binding of contaminants to thyroid hormone receptor and transthyretin in glaucous gull (Larus hyperboreus) and herring gull (Larus argentatus) |
title_fullStr |
Homology modeling to screen for potential binding of contaminants to thyroid hormone receptor and transthyretin in glaucous gull (Larus hyperboreus) and herring gull (Larus argentatus) |
title_full_unstemmed |
Homology modeling to screen for potential binding of contaminants to thyroid hormone receptor and transthyretin in glaucous gull (Larus hyperboreus) and herring gull (Larus argentatus) |
title_sort |
homology modeling to screen for potential binding of contaminants to thyroid hormone receptor and transthyretin in glaucous gull (larus hyperboreus) and herring gull (larus argentatus) |
publisher |
Elsevier |
publishDate |
2020 |
url |
https://hdl.handle.net/10037/17578 https://doi.org/10.1016/j.comtox.2020.100120 |
geographic |
Arctic |
geographic_facet |
Arctic |
genre |
Arctic Arctic Glaucous Gull Larus hyperboreus |
genre_facet |
Arctic Arctic Glaucous Gull Larus hyperboreus |
op_relation |
Computational Toxicology info:eu-repo/grantAgreement/RCN/POLARPROG/268419/Norway/The Ecological Relevance of Thyroid Disruptive Chemicals in Arctic Glaucous Gulls// Mortensen Å, Mæhre S, Kristiansen k, Heimstad Es, Gabrielsen GW, Jenssen BM, Sylte IS. Homology modeling to screen for potential binding of contaminants to thyroid hormone receptor and transthyretin in glaucous gull (Larus hyperboreus) and herring gull (Larus argentatus). Computational Toxicology. 2020;13 FRIDAID 1798751 doi:10.1016/j.comtox.2020.100120 2468-1113 https://hdl.handle.net/10037/17578 |
op_rights |
openAccess Copyright 2020 The Author(s) |
op_doi |
https://doi.org/10.1016/j.comtox.2020.100120 |
container_title |
Computational Toxicology |
container_volume |
13 |
container_start_page |
100120 |
_version_ |
1766300994173403136 |