Mechanism of Influenza A M2 Ion-Channel Inhibition: A Docking and QSAR Study

  • Alexander V. Gaiday
  • Igor A. Levandovskiy
  • Kendall G. Byler
  • Tatyana E. Shubina
Part of the Lecture Notes in Computer Science book series (LNCS, volume 5102)

Abstract

Binding of blockers to the Influenza A ion-channel is studied using automated docking calculations. Our study suggests that studied cage compounds inhibit the M2 ion channel by binding to the His37 residue. The adamantane cage fits into a pocket formed by Trp41 residue, while the hydrogen bond is formed between hydrogen atom of ammonium nitrogen and the nitrogen of histidine residue. This finding is supported by experimental data and should help to obtain better understanding of the inhibition mechanism of the Influenza A M2 ion channel.

Keywords

Influenza A ion-channel inhibition QSAR antiviral drugs cage compounds 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2008

Authors and Affiliations

  • Alexander V. Gaiday
    • 1
  • Igor A. Levandovskiy
    • 1
  • Kendall G. Byler
    • 2
  • Tatyana E. Shubina
    • 1
    • 2
  1. 1.Department of Organic ChemistryKiev Polytechnic InstituteKievUkraine
  2. 2.Computer-Chemie-Centrum der Friedrich-Alexander Universität Erlangen-NürnbergErlangenGermany

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