Date of Award
Master of Science
Daniel L. Baker
Abby L. Parrill
Judith A. Cole
G-protein coupled receptors (GPCR) comprise the largest family of cell surface receptors in vertebrates. With regulatory roles in physiological functions, GPCR are excellent pharmaceutical targets. Ligand discovery studies are aided by molecular docking simulations to identify potential interactions between small molecules and proteins. Thus far, blind assessments of ligand pose prediction have not provided performance expectations for docking into GPCR targets. Chapter 2 defines GPCR docking performance expectations through investigation of differences in cross-docking simulations based on differences in receptor activation state (active, intermediate, inactive) and ligand function (agonist, inverse agonist, antagonist). Cross-docking most resembled self-docking between docked receptor pairs with the same activation state. Homology modeling uses a template receptor to construct a model of a desired protein target. However, some receptor templates are available in more than one activation state. Chapter 3 focuses on homology modeling of 40 GPCR targets with model construction driven by template activation state.
dissertation or thesis originally submitted to the local University of Memphis Electronic Theses & dissertation (ETD) Repository.
Thomas, Brittany Nichole, "Molecular Docking and Homology Modeling Approaches Toward the Study of G-Protein Coupled Receptors" (2021). Electronic Theses and Dissertations. 2197.