Name
Abstract | ||
|---|---|---|
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. |
Year | DOI | Venue |
|---|---|---|
2004 | 10.1007/s10822-004-6258-1 | Journal of computer-aided molecular design |
Keywords | Field | DocType |
celecoxib,Contact Statistics analysis,COX-2,docking,flurbiprofen,MOE,nimesulide,NSAIDs,rofecoxib | Celecoxib,Docking (dog),Pharmacology,Chemistry,Statistics,Rofecoxib,Nimesulide,Isozyme | Journal |
Volume | Issue | ISSN |
18 | 11 | 0920-654X |
Citations | PageRank | References |
2 | 0.42 | 5 |
Authors | ||
4 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Giuseppe Ermondi | 1 | 4 | 1.39 |
| Giulia Caron | 2 | 4 | 1.39 |
| Raelene Lawrence | 3 | 2 | 0.42 |
| Dario Longo | 4 | 2 | 0.42 |