Journal of Computer-Aided Molecular Design

, Volume 18, Issue 11, pp 683–696

Docking studies on NSAID/COX-2 isozyme complexes using Contact Statistics analysis

  • Giuseppe Ermondi
  • Giulia Caron
  • Raelene Lawrence
  • Dario Longo
Article

DOI: 10.1007/s10822-004-6258-1

Cite this article as:
Ermondi, G., Caron, G., Lawrence, R. et al. J Comput Aided Mol Des (2004) 18: 683. doi:10.1007/s10822-004-6258-1

Summary

The selective inhibition of COX-2 isozymes should lead to a new generation of NSAIDs with significantly reduced side effects; e.g. celecoxib (Celebrex®) and rofecoxib (Vioxx®). To obtain inhibitors with higher selectivity it has become essential to gain additional insight into the details of the interactions between COX isozymes and NSAIDs. Although X-ray structures of COX-2 complexed with a small number of ligands are available, experimental data are missing for two well-known selective COX-2 inhibitors (rofecoxib and nimesulide) and docking results reported are controversial. We use a combination of a traditional docking procedure with a new computational tool (Contact Statistics analysis) that identifies the best orientation among a number of solutions to shed some light on this topic.

Keywords

celecoxib Contact Statistics analysis COX-2 docking flurbiprofen MOE nimesulide NSAIDs rofecoxib 

Copyright information

© Springer 2005

Authors and Affiliations

  • Giuseppe Ermondi
    • 1
  • Giulia Caron
    • 1
  • Raelene Lawrence
    • 2
  • Dario Longo
    • 3
  1. 1.Dipartimento di Scienza e Tecnologia del FarmacoTorinoItaly
  2. 2.Chemical Computing Group, Inc.Montreal, QuebecCanada
  3. 3.Bioindustry Park del CanaveseColleretto Giacosa (TO)Italy

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