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.
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Ermondi, G., Caron, G., Lawrence, R. et al. Docking studies on NSAID/COX-2 isozyme complexes using Contact Statistics analysis. J Comput Aided Mol Des 18, 683–696 (2004). https://doi.org/10.1007/s10822-004-6258-1
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DOI: https://doi.org/10.1007/s10822-004-6258-1