Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands.
PLoS One
; 14(6): e0218820, 2019.
Article
in En
| MEDLINE
| ID: mdl-31237914
ABSTRACT
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 H3 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.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Receptors, Histamine H3
Type of study:
Diagnostic_studies
/
Prognostic_studies
Limits:
Humans
Language:
En
Journal:
PLoS One
Journal subject:
CIENCIA
/
MEDICINA
Year:
2019
Document type:
Article
Affiliation country:
Germany