Molecular modelling of KATP channel blockers-ADP/ATP carrier interactions

Arturas Ziemys, A. Toleikis, D. M. Kopustinskiene

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


The modelling of molecule-molecule interactions has been widely accepted as a tool for drug discovery and development studies. However, this powerful technique is unappreciated in physiological and biochemical studies, where it could be extremely useful for understanding the mechanisms of action of various compounds in cases when experimental data are controversial due to complexity of the investigated systems. In this study, based on the biochemical data suggesting involvement of mitochondrial ADP/ATP carrier in K+ and H+ transport to mitochondrial matrix molecular modelling is applied to elucidate the possible interactions between the ADP/ATP carrier and its putative ligands - KATP channel blockers glybenclamide, tolbutamide and 5-hydroxydecanoate. Results revealed that KATP channel blockers could bind to the specific location proximal to H1, H4, H5 and H6 transmembrane helices within the cavity of the ADP/ATP carrier. Analysis of the predicted binding site suggests that KATP channel blockers could interfere with both the ADP/ATP translocation and possible cation flux through the ADP/ATP carrier, and supports the hypothesis that the ADP/ATP carrier is a target of KATP channel modulators.

Original languageEnglish (US)
Pages (from-to)390-393
Number of pages4
JournalIEE Proceedings: Systems Biology
Issue number5
StatePublished - Sep 1 2006

ASJC Scopus subject areas

  • Biotechnology
  • Molecular Medicine
  • Modeling and Simulation
  • Molecular Biology
  • Genetics
  • Cell Biology


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