Theses and Dissertations
Date of Award
5-2021
Document Type
Thesis
Degree Name
Master of Science (MS)
Department
Chemistry
First Advisor
Dr. Evangelia Kotsikorou
Second Advisor
Dr. Frank Dean
Third Advisor
Dr. Jose Gutierrez
Abstract
Three frames from a molecular dynamics simulation run of a GPR119 receptor homology model were used for this study. The homology model was validated by virtually screening 76 known GPR119 receptor. 85% of these agonists bound to the receptor. Following the validation, 21,000 molecules were selected for the virtual screening study. 862 ligands came from the GPCR Selleckchem/Prestwick library, 42 compounds from the Prestwick Phytochemical library, 20,000 compounds from the ZINC library, plus four molecules from the literature. All ligands were built, geometry-optimized, and docked in the GPR119 models using a protocol combining High Throughput Virtual Screening, Standard Precision, and Extra Precision Glide docking. 2,100 compounds fit inside the GPR119 model binding pocket. The agonists AR231453, AR437735, and oleoyl serinol as well as compound SRT1720 were tested for activation of GPR119 using an ELISA cAMP assay. The results agreed with values in the literature and with the computational results
Recommended Citation
Bravo, Jennifer Lizeth, "Virtual Screening for Potential New Chemotherapeutic Agents for the GPR119 Receptor, a Target for Type II Diabetes" (2021). Theses and Dissertations. 834.
https://scholarworks.utrgv.edu/etd/834
Comments
Copyright 2021 Jennifer Lizeth Bravo. All Rights Reserved.
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