Theses and Dissertations
Date of Award
5-1-2026
Document Type
Thesis
Degree Name
Master of Science (MS)
Department
Chemistry
First Advisor
Evangelia Kotsikorou
Second Advisor
Frank B. Dean
Third Advisor
Jose J. Gutierrez
Abstract
One of DDT’s metabolites, p,p’-dichlorodiphenyldichloroethylene (DDE), has been classified as an endocrine disrupting chemical (EDC) due to its ability to interfere with hormone signaling by binding to nuclear receptors (NR) such as the androgen receptor (AR).
Structurally, the AR contains a ligand-binding domain (LBD) where endogenous steroids bind. Furthermore, the LBD contains a surface binding site known as binding function-3 (BF-3), which studies suggest exerts an allosteric effect on bound DHT when small, hydrophobic molecules bind.
Here, we present a study that examines how specific BF-3 site mutations and DDE binding affect steroid stability within the LBP utilizing computational methods. Comparative structural, dynamic, and binding free energy analyses were performed to evaluate how both BF-3 mutations and DDE binding influence receptor behavior. The results show that BF-3 mutation and DDE-induced inhibition may be explained by changes in orthosteric pocket geometry and DHT binding affinity.
Recommended Citation
Flores, E. A. (2026). Insights Into Androgen Receptor Allosteric Modulation by P,P'-Dichlorodiphenyldichloroethylene Binding at the Binding Function-3 Site and Site-Specific Binding Function-3 Mutations [Master's thesis, The University of Texas Rio Grande Valley]. ScholarWorks @ UTRGV. https://scholarworks.utrgv.edu/etd/1917
Comments
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