In cardiovascular studies (together with Prof. Gawaz) we have modelled one of the G-protein coupled Orexin receptors and used in silico methods to find new active compounds with potential usage in different heart problems. The modeling was based on published homologous X-ray structures and the resulting protein model was used to identify putative new ligands.
Status:
Protein structure modeling has been carried out successfully and the first In Silico screening results have been validated by in vitro/in cell assays. The secondary screening to build up better structure-activity relationships has also been finished and selected compounds are currently under testing in vitro/cell.
