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.