We will utilize the method of molecular dynamics simulations to study the free energy of binding of various endocrine-disrupting compounds to human and wildlife forms of the alpha isoform of the estrogen receptor (ERalpha) as a means of understanding how ERalpha is activated by EDCs. For this purpose we will simulate 100 different compounds, from several chemical categories, interacting with the ligand-binding domain (LBD) of ER. Our selection criteria for the 100 compounds will be based on the usage and origin of the compounds, the structural similarity and dissimilarity of the compounds, and the availability of relative binding affinity (RBA) data for each compound. To date our selection of compounds is consistent with a wide array of compounds encompassing: pollutants, plant products, steroids, and pharmaceuticals. The compounds we have chosen are all in the Endocrine Disrupter Knowledge Base (EDKB).

Agency
National Institute of Health (NIH)
Institute
National Institute of General Medical Sciences (NIGMS)
Type
Predoctoral Individual National Research Service Award (F31)
Project #
5F31GM069318-04
Application #
7217338
Study Section
Minority Programs Review Committee (MPRC)
Program Officer
Gaillard, Shawn R
Project Start
2003-09-01
Project End
2009-02-28
Budget Start
2007-03-01
Budget End
2008-02-29
Support Year
4
Fiscal Year
2007
Total Cost
$25,332
Indirect Cost
Name
Tulane University
Department
Public Health & Prev Medicine
Type
Schools of Public Health
DUNS #
053785812
City
New Orleans
State
LA
Country
United States
Zip Code
70118
Zimmermann, M Carla; Tilghman, Syreeta L; Boué, Stephen M et al. (2010) Glyceollin I, a novel antiestrogenic phytoalexin isolated from activated soy. J Pharmacol Exp Ther 332:35-45
Boué, Stephen M; Tilghman, Syreeta L; Elliott, Steven et al. (2009) Identification of the potent phytoestrogen glycinol in elicited soybean (Glycine max). Endocrinology 150:2446-53