Allosteric modulation of SULT2A1 by celecoxib and nimesulide: computational analyses.
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ABSTRACT:
SUBMITTER: Yalcin EB
PROVIDER: S-EPMC2995289 | biostudies-literature | 2008 Aug
REPOSITORIES: biostudies-literature
Publications
Allosteric modulation of SULT2A1 by celecoxib and nimesulide: computational analyses.
Yalcin Emine Bihter EB Struzik Scott M SM King Roberta S RS
Drug metabolism letters 20080801 3
We used protein-ligand docking and minimization to identify celecoxib as an allosteric modulator of SULT2A1-catalyzed estradiol sulfonation. Subsequent to celecoxib docking and complex minimization, conformational changes in SULT2A1 allowed estradiol docking to an alternative binding region with predicted preference for 17beta-OH-E(2) sulfonation over 3-OH-E(2) sulfonation. ...[more]
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