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In-Silico Aided Screening and Characterization Results in Stability Enhanced Novel Roxadustat Co-Crystal.

Anantha Rajmohan Muthusamy1, Amit Singh1, Meenakshi Sundaram Soma Sundaram1

  • 1Department of Physical R&D, Teva API India Pvt. Ltd. Ecotech-II, Udyog Vihar, Greater Noida, Uttar Pradesh 201306, India.

Journal of Pharmaceutical Sciences
|October 24, 2023
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Summary
This summary is machine-generated.

This study developed a novel Roxadustat-nicotinamide co-crystal (RXD-NA) to improve the drug substance

Keywords:
Co-crystal(s)Crystal engineeringMachine learningPhotodegradationSolid-state stability

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Area of Science:

  • Pharmaceutical Sciences
  • Materials Science
  • Computational Chemistry

Background:

  • Roxadustat (RXD) is an approved treatment for renal anemia.
  • RXD exhibits poor aqueous solubility and photochemical stability, limiting its therapeutic efficacy.
  • Enhancing RXD's physicochemical properties is crucial for optimized drug formulation.

Purpose of the Study:

  • To enhance the stability and physicochemical properties of Roxadustat (RXD) through co-crystal formation.
  • To investigate novel co-crystal screening and characterization methods for drug optimization.
  • To provide a systematic framework for rational drug design and formulation.

Main Methods:

  • Integrated computational approaches including delta pKa analysis, molecular complementarity, and electrostatic potential surface analysis.
  • Machine learning techniques for predicting co-crystal formation and drug-coformer interactions.
  • Experimental co-crystal screening, characterization (including Hirshfeld, QTAIM, NCI analyses), and photochemical stability assessment.

Main Results:

  • A novel Roxadustat-nicotinamide co-crystal (RXD-NA) was successfully developed.
  • The RXD-NA co-crystal demonstrated significantly improved physical and photochemical stability compared to the free drug substance.
  • Computational and experimental analyses elucidated the supramolecular structure and intermolecular interactions within the RXD-NA co-crystal.

Conclusions:

  • The developed RXD-NA co-crystal offers enhanced stability and physicochemical properties for Roxadustat.
  • The integrated methodology provides a robust approach for rational co-crystal design and formulation optimization.
  • This study contributes valuable insights into optimizing drug formulations based on molecular interactions and stability.