Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands

In this study, we report a ligand-guided homology modeling approach allowing the analysis of relevant binding site residue conformations and the identification of two novel histamine H(3) receptor ligands with binding affinity in the nanomolar range. The newly developed method is based on exploiting...

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Detalles Bibliográficos
Autores principales: Schaller, David, Hagenow, Stefanie, Stark, Holger, Wolber, Gerhard
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2019
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6592549/
https://www.ncbi.nlm.nih.gov/pubmed/31237914
http://dx.doi.org/10.1371/journal.pone.0218820
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author Schaller, David
Hagenow, Stefanie
Stark, Holger
Wolber, Gerhard
author_facet Schaller, David
Hagenow, Stefanie
Stark, Holger
Wolber, Gerhard
author_sort Schaller, David
collection PubMed
description In this study, we report a ligand-guided homology modeling approach allowing the analysis of relevant binding site residue conformations and the identification of two novel histamine H(3) receptor ligands with binding affinity in the nanomolar range. The newly developed method is based on exploiting an essential charge interaction characteristic for aminergic G-protein coupled receptors for ranking 3D receptor models appropriate for the discovery of novel compounds through virtual screening.
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spelling pubmed-65925492019-07-05 Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands Schaller, David Hagenow, Stefanie Stark, Holger Wolber, Gerhard PLoS One Research Article In this study, we report a ligand-guided homology modeling approach allowing the analysis of relevant binding site residue conformations and the identification of two novel histamine H(3) receptor ligands with binding affinity in the nanomolar range. The newly developed method is based on exploiting an essential charge interaction characteristic for aminergic G-protein coupled receptors for ranking 3D receptor models appropriate for the discovery of novel compounds through virtual screening. Public Library of Science 2019-06-25 /pmc/articles/PMC6592549/ /pubmed/31237914 http://dx.doi.org/10.1371/journal.pone.0218820 Text en © 2019 Schaller et al http://creativecommons.org/licenses/by/4.0/ This is an open access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) , which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
spellingShingle Research Article
Schaller, David
Hagenow, Stefanie
Stark, Holger
Wolber, Gerhard
Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands
title Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands
title_full Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands
title_fullStr Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands
title_full_unstemmed Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands
title_short Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands
title_sort ligand-guided homology modeling drives identification of novel histamine h3 receptor ligands
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6592549/
https://www.ncbi.nlm.nih.gov/pubmed/31237914
http://dx.doi.org/10.1371/journal.pone.0218820
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