Allosteric Modulation of SULT2A1 by Celecoxib and Nimesulide: Computational Analyses

Title: Allosteric Modulation of SULT2A1 by Celecoxib and Nimesulide: Computational Analyses

Volume: 2 Issue: 3

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

Affiliation:

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

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.

Cite this article as:

Yalcin Bihter Emine, Struzik M. Scott and King S. Roberta, Allosteric Modulation of SULT2A1 by Celecoxib and Nimesulide: Computational Analyses, Drug Metabolism Letters 2008; 2 (3) . https://dx.doi.org/10.2174/187231208785425755