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We rapidly identified the most stable solid form of remdesivir, an antiviral for COVID-19, using MicroED and AI. Form II is more stable than Form IV, aiding pharmaceutical development.

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Area of Science:

  • Crystallography
  • Materials Science
  • Pharmaceutical Sciences

Background:

  • The COVID-19 pandemic necessitates rapid development of effective antiviral therapeutics.
  • Identifying stable solid forms of drugs like remdesivir is crucial for effective formulation and delivery.
  • Traditional methods for solid form screening can be time-consuming.

Purpose of the Study:

  • To rapidly determine the most stable solid form of the antiviral remdesivir.
  • To showcase the combined power of Microcrystal Electron Diffraction (MicroED) and AI-driven crystal structure prediction.
  • To provide a template for accelerated solid form selection in pharmaceutical development.

Main Methods:

  • Utilized Microcrystal Electron Diffraction (MicroED) to determine crystal structures.
  • Employed a cloud-based platform with Artificial Intelligence (AI) for crystal structure prediction.
  • Compared the stability of different remdesivir solid forms (Form II and Form IV) at ambient temperature.

Main Results:

  • Successfully determined the MicroED structures of remdesivir Form II and Form IV.
  • Concluded that remdesivir Form II is more stable than Form IV at ambient temperature.
  • Experimental observations corroborated the theoretical stability predictions.

Conclusions:

  • The combined experimental (MicroED) and theoretical (AI prediction) approach enables rapid selection of stable drug forms.
  • Remdesivir Form II is the preferred solid form for formulation due to its higher stability.
  • This integrated methodology can significantly accelerate drug development timelines for antiviral agents and other pharmaceuticals.