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Assessment of dynamical properties of mercaptopurine on the peptide-based metal-organic framework in response to

Mahnaz Shahabi1, Heidar Raissi2

  • 1Chemistry Department, University of Birjand, Birjand, Iran. mahnazshahabi@birjand.ac.ir.

Journal of Molecular Modeling
|September 8, 2019
PubMed

Insights

External electric fields weaken drug interactions with peptide-based metal-organic frameworks (MPF). This electric field application enhances drug molecule mobility and release from MPF, showing potential for controlled drug delivery.

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Nanotechnology

Background:

  • Peptide-based metal-organic frameworks (MPFs) are promising for drug delivery.
  • Controlling drug release from nanocarriers is crucial for therapeutic efficacy.
  • External stimuli, like electric fields, offer tunable control over drug delivery systems.

Purpose of the Study:

  • To investigate the effect of external electric fields (EF) on the drug delivery performance of MPFs.
  • To understand the interaction dynamics between 6-mercaptopurine (6-MP) and MPF under varying electric field strengths.
  • To evaluate the potential of EF as a trigger for drug liberation from MPF nanostructures.

Main Methods:

  • Molecular dynamics (MD) simulations were employed to study the system.
  • Radial distribution function (RDF) patterns were analyzed to assess drug-MPF interactions.
  • Dynamical properties, including diffusion coefficients, were evaluated at different EF strengths.

Main Results:

  • External electric fields significantly decrease the interaction strength between 6-mercaptopurine and MPF.
  • Higher EF strengths lead to weaker drug-MPF interactions and increased drug molecule mobility.
  • The diffusion coefficient of the drug molecule increases with increasing EF strength, indicating enhanced movement.

Conclusions:

  • The applied electric field acts as a trigger, facilitating the liberation of 6-mercaptopurine from the porous MPF nanostructure.
  • EF can modulate drug-carrier interactions, offering a mechanism for controlled drug release.
  • This study highlights the potential of electric fields for fine-tuning drug delivery systems based on MPFs.
Keywords:
Dipole momentExternal electric fieldMean-square displacementMolecular dynamics simulationRadial distribution function

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