Allosteric Modulation of SULT2A1 by Celecoxib and Nimesulide: Computational Analyses

Author(s): Emine Bihter Yalcin, Scott M. Struzik, Roberta S. King.

Journal Name: Drug Metabolism Letters

Volume 2 , Issue 3 , 2008

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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

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Article Details

Year: 2008
Page: [198 - 204]
Pages: 7
DOI: 10.2174/187231208785425755
Price: $58

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