Identifying the receptor subtype selectivity of retinoid X and retinoic acid receptors via quantum mechanics
Understanding and identifying the receptor subtype selectivity of a ligand is an important issue in the field of drug discovery. Using a combination of classical molecular mechanics and quantum mechanical calculations, this report assesses the receptor subtype selectivity for the human retinoid X re...
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| Veröffentlicht in: | FEBS open bio 2017-03, Vol.7 (3), p.391-396 |
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| creator | Tsuji, Motonori Shudo, Koichi Kagechika, Hiroyuki |
| description | Understanding and identifying the receptor subtype selectivity of a ligand is an important issue in the field of drug discovery. Using a combination of classical molecular mechanics and quantum mechanical calculations, this report assesses the receptor subtype selectivity for the human retinoid X receptor (hRXR) and retinoic acid receptor (hRAR) ligand‐binding domains (LBDs) complexed with retinoid ligands. The calculated energies show good correlation with the experimentally reported binding affinities. The technique proposed here is a promising method as it reveals the origin of the receptor subtype selectivity of selective ligands.
The receptor subtype selectivity of retinoid X and retinoic acid receptors for structurally different retinoids was investigated using a combination of classical molecular mechanics and quantum mechanical calculations. This type of receptor–ligand interaction analysis is useful for understanding the origin of receptor subtype selectivity and is a promising method for synthesizing and discovering subtype‐specific ligands in the field of drug discovery. |
| doi_str_mv | 10.1002/2211-5463.12188 |
| format | Article |
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The receptor subtype selectivity of retinoid X and retinoic acid receptors for structurally different retinoids was investigated using a combination of classical molecular mechanics and quantum mechanical calculations. This type of receptor–ligand interaction analysis is useful for understanding the origin of receptor subtype selectivity and is a promising method for synthesizing and discovering subtype‐specific ligands in the field of drug discovery.</description><identifier>ISSN: 2211-5463</identifier><identifier>EISSN: 2211-5463</identifier><identifier>DOI: 10.1002/2211-5463.12188</identifier><identifier>PMID: 28286734</identifier><language>eng</language><publisher>England: John Wiley & Sons, Inc</publisher><subject>Binding sites ; Crystal structure ; drug design ; Ligands ; quantum mechanics ; Quantum physics ; receptor subtype selectivity ; Retinoic acid receptors ; retinoid X receptors ; retinoids ; Studies</subject><ispartof>FEBS open bio, 2017-03, Vol.7 (3), p.391-396</ispartof><rights>2016 The Authors. Published by FEBS Press and John Wiley & Sons Ltd.</rights><rights>2017. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c6368-33750c5eba5ca7992dc41b7cd19d8d2806f7944c15421e4f8e13680e288320813</citedby><cites>FETCH-LOGICAL-c6368-33750c5eba5ca7992dc41b7cd19d8d2806f7944c15421e4f8e13680e288320813</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC5337894/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC5337894/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,727,780,784,864,885,1417,11562,27924,27925,45574,45575,46052,46476,53791,53793</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/28286734$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Tsuji, Motonori</creatorcontrib><creatorcontrib>Shudo, Koichi</creatorcontrib><creatorcontrib>Kagechika, Hiroyuki</creatorcontrib><title>Identifying the receptor subtype selectivity of retinoid X and retinoic acid receptors via quantum mechanics</title><title>FEBS open bio</title><addtitle>FEBS Open Bio</addtitle><description>Understanding and identifying the receptor subtype selectivity of a ligand is an important issue in the field of drug discovery. Using a combination of classical molecular mechanics and quantum mechanical calculations, this report assesses the receptor subtype selectivity for the human retinoid X receptor (hRXR) and retinoic acid receptor (hRAR) ligand‐binding domains (LBDs) complexed with retinoid ligands. The calculated energies show good correlation with the experimentally reported binding affinities. The technique proposed here is a promising method as it reveals the origin of the receptor subtype selectivity of selective ligands.
The receptor subtype selectivity of retinoid X and retinoic acid receptors for structurally different retinoids was investigated using a combination of classical molecular mechanics and quantum mechanical calculations. 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Using a combination of classical molecular mechanics and quantum mechanical calculations, this report assesses the receptor subtype selectivity for the human retinoid X receptor (hRXR) and retinoic acid receptor (hRAR) ligand‐binding domains (LBDs) complexed with retinoid ligands. The calculated energies show good correlation with the experimentally reported binding affinities. The technique proposed here is a promising method as it reveals the origin of the receptor subtype selectivity of selective ligands.
The receptor subtype selectivity of retinoid X and retinoic acid receptors for structurally different retinoids was investigated using a combination of classical molecular mechanics and quantum mechanical calculations. This type of receptor–ligand interaction analysis is useful for understanding the origin of receptor subtype selectivity and is a promising method for synthesizing and discovering subtype‐specific ligands in the field of drug discovery.</abstract><cop>England</cop><pub>John Wiley & Sons, Inc</pub><pmid>28286734</pmid><doi>10.1002/2211-5463.12188</doi><tpages>6</tpages><oa>free_for_read</oa></addata></record> |
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| subjects | Binding sites Crystal structure drug design Ligands quantum mechanics Quantum physics receptor subtype selectivity Retinoic acid receptors retinoid X receptors retinoids Studies |
| title | Identifying the receptor subtype selectivity of retinoid X and retinoic acid receptors via quantum mechanics |
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