Theses and Dissertations

Date of Award


Document Type


Degree Name

Master of Science (MS)



First Advisor

Dr. Evangelia Kotsikorou

Second Advisor

Dr. Frank Dean

Third Advisor

Dr. Jose Gutierrez


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


Copyright 2021 Jennifer Lizeth Bravo. All Rights Reserved.

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