Molecular docking study of conformational polymorph: building block of crystal chemistry

ScientificWorldJournal. 2013 Oct 23:2013:309710. doi: 10.1155/2013/309710. eCollection 2013.

Abstract

Two conformational polymorphs of novel 2-[2-(3-cyano-4,6-dimethyl-2-oxo-2H-pyridin-1-yl)-ethoxy]-4,6-dimethyl nicotinonitrile have been developed. The crystal structure of both polymorphs (1a and 1b) seems to be stabilized by weak interactions. A difference was observed in the packing of both polymorphs. Polymorph 1b has a better binding affinity with the cyclooxygenase (COX-2) receptor than the standard (Nimesulide).

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Crystallography, X-Ray
  • Molecular Docking Simulation*
  • Nicotinic Acids / chemistry*
  • Nitriles / chemistry*
  • Stereoisomerism

Substances

  • Nicotinic Acids
  • Nitriles