Electronic Theses and Dissertations

Identifier

6736

Date

2021

Date of Award

7-15-2021

Document Type

Thesis

Degree Name

Master of Science

Major

Chemistry

Committee Member

Daniel L. Baker

Committee Member

Abby L. Parrill

Committee Member

Judith A. Cole

Abstract

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.

Comments

Data is provided by the student.

Library Comment

dissertation or thesis originally submitted to the local University of Memphis Electronic Theses & dissertation (ETD) Repository.

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