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
Descripción
Sumario: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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