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Ab initio structure determination of rofecoxib from powder diffraction data using molecular packing analysis method

Y-H Kiang1, Wei Xu, Michael J Kaufman

  • 1Pharmaceutical Research and Development, Merck Research Laboratories, Merck & Co., Inc., P.O. Box 4, West Point, PA 19486, USA. yuanhon_kiang@merck.com

International Journal of Pharmaceutics
|January 29, 2003
PubMed
Summary

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Crystal structures of the COX-II inhibitor rofecoxib were determined using X-ray powder diffraction. This study successfully solved the ab initio crystal structure, confirming its tetragonal cell and space groups.

Area of Science:

  • Crystallography
  • Materials Science
  • Medicinal Chemistry

Background:

  • Rofecoxib (Vioxx) is a selective cyclooxygenase-2 (COX-II) inhibitor.
  • Determining the crystal structure of pharmaceutical compounds is crucial for understanding their properties and interactions.

Purpose of the Study:

  • To solve the crystal structure of rofecoxib ab initio.
  • To validate the crystal structure using molecular packing analysis and direct space methods.

Main Methods:

  • X-ray powder diffraction (XRPD) data was collected for rofecoxib.
  • The XRPD pattern was indexed into a tetragonal cell.
  • Molecular packing analysis and direct space methods (Monte-Carlo/Simulated Annealing) were employed to determine the structure.
  • The determined structures were compared with the Cambridge Structural Database.

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Main Results:

  • The crystal structure of rofecoxib was successfully solved ab initio.
  • The compound was indexed into a tetragonal cell.
  • The most plausible space groups, P4(1)2(1)2 and P4(3)2(1)2, were identified based on packing energies.
  • The ab initio solved structures showed good agreement with the deposited single crystal structure.

Conclusions:

  • Ab initio structure determination from XRPD data is feasible for rofecoxib.
  • The study provides a validated crystal structure for rofecoxib.
  • This methodology can be applied to other crystalline pharmaceutical compounds.