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Structural characterisation of amorphous solid dispersions via metropolis matrix factorisation of pair distribution

Harry S Geddes1, Helen Blade2, James F McCabe2

  • 1Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory, South Parks Road, Oxford OX1 3QR, UK. andrew.goodwin@chem.ox.ac.uk.

Chemical Communications (Cambridge, England)
|October 4, 2019
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Summary
This summary is machine-generated.

A new algorithm quantifies amorphous drug crystallinity in solid dispersions. This method reveals structural differences between amorphous and crystalline felodipine, aiding in the design of more stable amorphous pharmaceuticals.

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Area of Science:

  • Materials Science
  • Pharmaceutical Science
  • Crystallography

Background:

  • Amorphous solid dispersions enhance drug solubility and bioavailability.
  • Characterizing the amorphous state of drugs is crucial for formulation stability and efficacy.
  • Existing methods for analyzing amorphous drug content can be limited.

Purpose of the Study:

  • To develop and apply a novel method for analyzing the structure of amorphous drugs within solid dispersions.
  • To quantify the degree of drug crystallinity in felodipine:copovidone amorphous solid dispersions.
  • To elucidate the structural differences between amorphous and crystalline felodipine.

Main Methods:

  • X-ray pair distribution functions (PDFs) were measured for felodipine:copovidone amorphous solid dispersions.
  • A new Metropolis Matrix Factorisation (MMF) algorithm was developed and applied to extract the PDF of amorphous felodipine.
  • Atomistic simulations were used for comparison and structural interpretation.

Main Results:

  • The MMF algorithm successfully isolated and characterized the PDF of amorphous felodipine.
  • Quantification of drug crystallinity was achieved for each sample.
  • Distinct structural features, specifically the accessibility of conformational rotamers, were identified differentiating amorphous and crystalline felodipine.

Conclusions:

  • The MMF algorithm provides a powerful tool for characterizing amorphous pharmaceuticals and complex mixtures.
  • Understanding the conformational dynamics of amorphous felodipine offers insights into stabilizing amorphous solid dispersions.
  • This approach has broader implications for the analysis of amorphous materials in various scientific fields.