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A new potential cyclooxygenase-2 inhibitor, pyridinic analogue of nimesulide

2005; Elsevier BV; Volume: 40; Issue: 12 Linguagem: Inglês

10.1016/j.ejmech.2005.08.003

1768-3254

Catherine Michaux, Caroline Charlier, Fabien Julémont, Xavier de Leval, Jean‐Michel Dogné, Bernard Pirotte, F. Durant,

Synthesis and biological activity

In this paper, the binding mode of original pyridinic compounds structurally related to nimesulide, a preferential cyclooxygenase (COX)-2 inhibitor, is analyzed by docking simulations in order to understand structure–activity relationships of this family. Structural modifications are proposed to reverse the selectivity of the more active inhibitor of the series characterized by a preferential activity on COX-1. On the basis of these modifications, a new compound with a bromo substituent was designed and showed a COX-2 selective inhibition.