A new potential cyclooxygenase-2 inhibitor, pyridinic analogue of nimesulide |
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| Authors: | Michaux Catherine Charlier Caroline Julémont Fabien de Leval Xavier Dogné Jean-Michel Pirotte Bernard Durant François |
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| Affiliation: | Laboratoire Chimie Biologique Structurale, Facultés Universitaires N.-D. de la Paix, 61, rue de Bruxelles, B-5000 Namur, Belgium. catherine.michaux@fundp.ac.be |
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| Abstract: | ![]()
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. |
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| Keywords: | COX-2 selective inhibitor Molecular modeling studies Pyridinic compounds Interactions model |
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