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Electron diffraction determines molecular absolute configuration in a pharmaceutical nanocrystal.

Petr Brázda1, Lukáš Palatinus2, Martin Babor3,4

  • 1Institute of Physics of the Czech Academy of Sciences, Na Slovance 2, 18200 Prague 8, Czech Republic. brazda@fzu.cz.

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Determining the absolute configuration of organic molecules is crucial for drug development. This study demonstrates electron diffraction on nanocrystals can achieve this, even for less stable pharmaceutical cocrystals.

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Area of Science:

  • Crystallography
  • Electron Diffraction
  • Drug Development

Background:

  • Absolute configuration determination is vital for pharmaceutical development and regulatory approval.
  • Previous electron diffraction methods required highly stable crystalline materials.
  • Sofosbuvir and l-proline cocrystal presents a challenge due to its lower stability.

Purpose of the Study:

  • To demonstrate the feasibility of determining absolute configuration using electron diffraction on a less stable pharmaceutical cocrystal.
  • To showcase advanced data collection and processing techniques for ab initio structure determination.
  • To highlight the role of dynamical diffraction in unambiguous structure analysis.

Main Methods:

  • Utilized electron diffraction on nanocrystalline sofosbuvir-l-proline cocrystal.
  • Employed multi-positional data collection to overcome crystal instability.
  • Implemented an advanced intensity extraction procedure for ab initio structure solution.

Main Results:

  • Successfully performed complete ab initio structure analysis of the pharmaceutical cocrystal.
  • Achieved structure determination for a material significantly less stable than previously possible.
  • Confirmed that dynamical diffraction effects enable unambiguous absolute structure determination.

Conclusions:

  • Electron diffraction on nanocrystals is a viable method for determining the absolute configuration of less stable pharmaceutical compounds.
  • Advanced data collection and processing overcome limitations of material stability.
  • Dynamical diffraction effects are key for precise structure determination of light-atom materials.