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Computed conformational analysis of lipoxins and their ionic complexes.

R Brasseur1, C N Serhan, M Deleers

  • 1Macromolecules at Interfaces, Brussels Free University, Belgium.

Advances in Experimental Medicine and Biology
|January 1, 1988
PubMed
Summary

This study predicts molecular conformations for four lipoxin derivatives using theoretical analysis. Their distinct structures, both isolated and complexed with calcium, influence biological activity.

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Area of Science:

  • * Computational chemistry
  • * Molecular modeling
  • * Biochemistry

Background:

  • * Lipoxins are lipid mediators with diverse biological roles.
  • * Understanding lipoxin conformation is crucial for elucidating their function.
  • * Previous studies have explored lipoxin structures with varying theoretical approaches.

Purpose of the Study:

  • * To predict and analyze the molecular conformations of four lipoxin derivatives.
  • * To investigate the impact of stereochemistry on lipoxin structures.
  • * To explore the conformational changes of lipoxins when complexed with calcium ions.

Main Methods:

  • * Systematic structure tree theoretical analysis.
  • * Calculation of London-Van der Waals and electrostatic interactions.

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  • * Consideration of torsional angle rotation and lipid-water interface transfer energies.
  • * Energy minimization for probable conformers.

    • Main Results:

    • * Isolated lipoxin A (LXA) forms a globular conformer; lipoxin B (LXB) is more extended.
    • * Trans isomers (11 trans lipoxin A and 8 trans lipoxin B) adopt fully extended conformations.
    • * Calcium ion complexation (LXA)2Ca and (LXB)2Ca) results in varied crumpled or extended structures.
    • * LXA molecules wrap more around Ca2+ than LXB molecules in complexes.

    Conclusions:

    • * Lipoxin stereochemistry dictates distinct conformational equilibria.
    • * Molecular flexibility and rigidity are likely key to their varied biological activities.
    • * Theoretical conformational analysis provides insights into lipoxin structure-activity relationships.