- Tytuł:
- Targeting drug-efflux pumps - a pharmacoinformatic approach
- Autorzy:
-
Pleban, Karin
Kaiser, Dominik
Kopp, Stefan
Peer, Michael
Chiba, Peter
Ecker, Gerhard - Powiązania:
- https://bibliotekanauki.pl/articles/1041389.pdf
- Data publikacji:
- 2005
- Wydawca:
- Polskie Towarzystwo Biochemiczne
- Tematy:
-
drug-efflux pumps
photoaffinity labeling
P-glycoprotein
self-organising maps
pharmacoinformatics
propafenone - Opis:
- In line with our studies on propafenone-type inhibitors of P-glycoprotein (P-gp), we applied several methods to approach virtual screening tools for identification of new P-gp inhibitors on one hand and the molecular basis of ligand-protein interaction on the other hand. For virtual screening, a combination of autocorrelation vectors and selforganising artificial neural networks proved extremely valuable in identifying P-gp inhibitors with structurally new scaffolds. For a closer view on the binding region for propafenone-type ligands we applied a combination of pharmacophore-driven photoaffinity labeling and protein homology modeling. On LmrA, a bacterial homologue of P-gp, we were able to identify distinct regions on transmembrane helices 3, 5 and 6 which show significant changes in the labeling pattern during different steps of the catalytic cycle.
- Źródło:
-
Acta Biochimica Polonica; 2005, 52, 3; 737-740
0001-527X - Pojawia się w:
- Acta Biochimica Polonica
- Dostawca treści:
- Biblioteka Nauki
Artykuł