Allosteric Modulation of SULT2A1 by Celecoxib and Nimesulide: Computational Analyses

Authors: Yalcin, Emine B.; Struzik, Scott M.; King, Roberta S.

Source: Drug Metabolism Letters, Volume 2, Number 3, August 2008 , pp. 198-204(7)

Publisher: Bentham Science Publishers

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Abstract:

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 17β-OH-E2 sulfonation over 3-OH-E2 sulfonation.

Keywords: Estradiol; sulfotransferase; allosteric; docking; metabolism; Autodock 4

Document Type: Research article

DOI: 10.2174/187231208785425755

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