A microscopic electrostatic model for the amphotericin B channel

Biochim Biophys Acta. 1991 Jan 9;1061(1):65-77. doi: 10.1016/0005-2736(91)90269-e.

Abstract

A microscopic model of an amphotericin B channel is proposed. The structure of the pores is generated using the atomic coordinates of the molecule in the structure determined experimentally by X-ray diffraction. The net charges of the atoms are determined by Mulliken analysis. With these charges the electrostatic energy profiles are calculated for a monovalent ion passing through the channels formed by different number of antibiotic molecules having different radii. The water inside the channel was considered through a continuum medium using the dielectric constant of the bulk, and the membrane contribution was included using the virtual images of the pore in a dielectric slab of epsilon = 3. The model satisfactorily explains the permeability and selectivity characteristics as well as other observations yet unexplained. The electrostatic profiles obtained reinforce the hypothesis of the existence of channels formed by a variable number of units.

MeSH terms

  • Amphotericin B / chemistry*
  • Amphotericin B / metabolism
  • Electric Conductivity
  • Ion Channels / chemistry*
  • Models, Molecular*
  • X-Ray Diffraction

Substances

  • Ion Channels
  • Amphotericin B