Structure- and Energy-based Analysis of Small Molecule Ligand Binding to Steroid Nuclear Receptors
Article No.: 105, Pages 1 - 9
Abstract
The role of the classical steroid nuclear receptors in hormone-related cancer is of increasing interest as the picture is complex and at times appears conflicting. The functions of the various players by themselves and in relation to each other in cancer pathology are just beginning to be revealed. Exogenous ligands binding outside of the ligand binding pocket in the ligand binding domain are of interest because they have potential to bind generically to all receptors, resulting in cross-target effects or therapeutic potential. We study the binding of five such ligands in order to ascertain the potential for such effects. In particular, we propose a contact and energy-based approach to understanding ligand binding in steroid nuclear receptors. We also extend the knowledge of a hydrophobic binding cleft as a potential target for therapeutics. Finally, we characterize the predicted binding modes of five drug-like molecules across five steroid nuclear receptors.
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Index Terms
- Structure- and Energy-based Analysis of Small Molecule Ligand Binding to Steroid Nuclear Receptors
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September 2023
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Published: 04 October 2023
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