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Preparation and Delivery of Protein Microcrystals in Lipidic Cubic Phase for Serial Femtosecond Crystallography
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Computational Drug Design of Novel Agonists of the μ -Opioid Receptor to Inhibit Pain Signaling
Nancy Daoud1, Diego Lopez Mateos2,3, Mary A Riley4,5
1Department of Chemistry, University of California Davis, Davis, California, United States of America.
Abstract:
Opioids such as Morphine, Codeine, Hydrocodone, and Oxycodone target the μ-opioid receptor, a G-protein-coupled receptor (GPCR), blocking the transmission of nociceptive signals. In this study, four opioids were analyzed for ADMET properties and molecular interactions with a GPCR crystal structure (PDB ID: 8EF6). This aided in the computational design of two novel drug candidates with improved docking scores and ADMET properties when compared to Hydrocodone. Homology analysis indicated that a Mus musculus (house mouse) animal model could be used in the preclinical studies of these drug candidates in the development of safer and more effective opioid drugs for pain management with reduced side effects.
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