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.
Pedretti
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Istituto di Chimica Farmaceutica, Università di Milano, Milano.
Villa
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AM
Villa
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Vistoli
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D003198:Computer Simulation; D018360:Crystallography, X-Ray; D051545:Cyclooxygenase 1; D051546:Cyclooxygenase 2; D052246:Cyclooxygenase 2 Inhibitors; D016861:Cyclooxygenase Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D007189:Indans / Q000737:chemistry* / Q000494:pharmacology; D007527:Isoenzymes; D008958:Models, Molecular; D011451:Prostaglandin-Endoperoxide Synthases; D013449:Sulfonamides / Q000737:chemistry* / Q000494:pharmacology; D013450:Sulfones / Q000737:chemistry*
D052246:Cyclooxygenase 2 Inhibitors; D016861:Cyclooxygenase Inhibitors; D007189:Indans; D007527:Isoenzymes; C110286:SC 57666; D013449:Sulfonamides; D013450:Sulfones; D051545:Cyclooxygenase 1; D051546:Cyclooxygenase 2; D011451:Prostaglandin-Endoperoxide Synthases; C059178:flosulide; C012655:nimesulide