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: http://dx.doi.org/10.2174/187231208785425755

Publication date: 2008-08-01

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Drug Metabolism Letters publishes short papers on major advances in all areas of drug metabolism and disposition. The emphasis will be on publishing quality papers very rapidly. Letters will be processed rapidly by taking full advantage of the Internet technology for both the submission and review of manuscripts. The journal covers the following areas:

In vitro systems including CYP-450; enzyme induction and inhibition; drug-drug interactions and enzyme kinetics; pharmacokinetics, toxicokinetics, species scaling and extrapolations; P-glycoprotein and transport carriers; target organ toxicity and interindividual variability; drug metabolism and disposition studies; extrahepatic metabolism; phase I and phase II metabolism; recent developments for the identification of drug metabolites, reactive intermediate and glutathione conjugates.