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Drug Metabolism Letters

Editor-in-Chief

ISSN (Print): 1872-3128
ISSN (Online): 1874-0758

Allosteric Modulation of SULT2A1 by Celecoxib and Nimesulide: Computational Analyses

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

Volume 2, Issue 3, 2008

Page: [198 - 204] Pages: 7

DOI: 10.2174/187231208785425755

Price: $65

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


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