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Interactions of some PGHS-2 selective inhibitors with the PGHS-1: an automated docking study by BioDock.

The automated stochastic docking procedure BioDock has been applied to a series of inhibitors of PGH synthase, the key enzyme in the synthesis of eicosanoids from arachidonic acid. Some PGHS-2 selective inhibitors have been docked to the structure of the ovine PGHS-1 enzyme, as recently obtained by means of X-ray crystallographic analysis, in order to highlight possible structural bases for selectivity.