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Flavone Cocrystals: A Comprehensive Approach Integrating Experimental and Virtual Methods.

Tom L Petrick1, Alexandra Grünwald1, Doris E Braun1

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This study explored cocrystal formation between pharmaceutical ingredients and flavone using experimental and computational methods. Researchers successfully formed new cocrystals with dapsone and sulfaguanidine, but not sulfanilamide, revealing key factors influencing cocrystal stability.

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Area of Science:

  • Pharmaceutical Science
  • Materials Science
  • Crystallography

Background:

  • Cocrystal formation is crucial for improving drug properties.
  • Flavone is a versatile coformer with potential for pharmaceutical applications.
  • Understanding substituent effects on active pharmaceutical ingredients (APIs) aids cocrystal design.

Purpose of the Study:

  • To investigate cocrystal formation between dapsone, sulfanilamide, and sulfaguanidine with flavone.
  • To compare experimental and virtual screening methods for cocrystal discovery.
  • To elucidate the factors governing cocrystal formation and stability.

Main Methods:

  • Experimental screening: mechanochemistry, slurry experiments, hot-melt extrusion, contact preparation.
  • Virtual screening: crystal structure prediction (CSP), molecular complementarity, hydrogen-bond propensity, molecular electrostatic potentials.
  • Characterization: powder X-ray diffraction, differential scanning calorimetry, lattice energy calculations.

Main Results:

  • Dapsone/flavone cocrystals (ACC, BCC, CCC, DCC, ECC) were reproduced and characterized, including a novel solvate and hydrate.
  • Two new, enantiotropically related sulfaguanidine/flavone cocrystals were identified.
  • Sulfanilamide/flavone cocrystallization was unsuccessful despite computational predictions.
  • Flavone was confirmed to be trimorphic.

Conclusions:

  • Cocrystal formation is API-dependent, influenced by API substituents and intermolecular interactions.
  • Flavone's strong interactions drive dapsone cocrystallization; API-API and API-coformer interactions are key for sulfaguanidine.
  • Combined experimental and computational approaches are effective for cocrystal screening and discovery.