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2005 | 52 | 3 | 737-740
Article title

Targeting drug-efflux pumps - a pharmacoinformatic approach

Content
Title variants
Languages of publication
EN
Abstracts
EN
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.
Publisher

Year
Volume
52
Issue
3
Pages
737-740
Physical description
Dates
published
2005
received
2005-03-15
revised
2005-06-28
accepted
2005-07-18
Contributors
author
  • Emerging Focus Pharmacoinformatics, Department of Medicinal Chemistry, University of Vienna, Wien, Austria
  • Emerging Focus Pharmacoinformatics, Department of Medicinal Chemistry, University of Vienna, Wien, Austria
author
  • Institute of Medical Chemistry, Medical University of Vienna, Wien, Austria
author
  • Institute of Medical Chemistry, Medical University of Vienna, Wien, Austria
author
  • Institute of Medical Chemistry, Medical University of Vienna, Wien, Austria
  • Emerging Focus Pharmacoinformatics, Department of Medicinal Chemistry, University of Vienna, Wien, Austria
References
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-abpv52i3p737kz
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