Title : Rationale for the observed COX-2/COX-1 selectivity of celecoxib from Monte Carlo simulations.

Pub. Date : 2001 Jun 18

PMID : 11412976






1 Functional Relationships(s)
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1 The energetic and structural results point to the Ile to Val mutation at residue 523 as the key contributor to COX-2 selectivity; unfavorable steric contact between a sulfonamide oxygen and the delta methyl group of Ile523 destabilizes the complex with COX-1. Sulfonamides mitochondrially encoded cytochrome c oxidase II Homo sapiens