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Thyroid hormone interactions with DMPC bilayers. A molecular dynamics study.

Ariel A Petruk1, Marcelo A Marti, Rosa María S Alvarez

  • 1Instituto Superior de investigaciones Biológicas (CONICET-UNT), San Miguel de Tucumán, Tucumán, T4000CAN, Argentina.

The Journal of Physical Chemistry. B
|September 12, 2009
PubMed
Summary
This summary is machine-generated.

Thyroid hormone interaction with membranes depends on iodine substitution and orientation. Molecular dynamics reveal how thyroxine (T4), triiodothyronine (T3), and diiodothyronine (T2) penetrate and move within lipid bilayers.

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Area of Science:

  • Biochemistry
  • Molecular Biophysics
  • Computational Chemistry

Background:

  • Thyroid hormones (THs) regulate metabolism, growth, and development.
  • Understanding TH interaction with cell membranes is crucial for their biological function.
  • Previous studies have explored TH binding, but detailed membrane dynamics remain less understood.

Purpose of the Study:

  • To investigate the structural dynamics and membrane interactions of thyroxine (T4), triiodothyronine (T3), and diiodothyronine (T2).
  • To elucidate the role of iodine substitution and orientation on hormone behavior within lipid bilayers.
  • To analyze electrostatic and hydrophobic interactions governing hormone-membrane association.

Main Methods:

  • Molecular dynamics (MD) simulations were employed to model hormone-membrane systems.
  • Simulations analyzed the behavior of T4, T3 (distal and proximal conformers), and T2 with DMPC membranes.
  • Radial distribution functions (RDFs) were used to quantify interactions and structural changes.

Main Results:

  • Progressive iodine substitution on the beta ring reduces hormone penetration and transversal mobility in DMPC membranes.
  • The orientation of iodine atoms, not just their number, influences hormone behavior, as seen with T3d.
  • Electrostatic interactions with the membrane's hydrophilic region and hydrophobic interactions with alkyl chains were characterized.

Conclusions:

  • Hormone-membrane interactions are complex, influenced by both the degree and specific arrangement of iodine substitution.
  • The orientation of T3 conformers significantly impacts their membrane dynamics and positioning.
  • MD simulations provide valuable insights into the molecular mechanisms of thyroid hormone membrane transport and localization.