The δ-opioid receptor has become increasingly popular as a target for its neuroprotective attributes linked to the activation of the protein by the agonist D-Alanine 2, Leucine 5]-Enkephalin (DADLE). In discovering the activation mechanism of this 7-transmembrane protein, acute ischemic stroke, the third most leading cause of death, could possibly be subdued. With the availability of Molecular Dynamic (MD) simulations in recent years, the predictive modeling of the conformational change from inactive to active state provides insights into the activation mechanism of the receptor. In this study, we compared the inactive δ-opioid receptor conformation of 4N6H with the antagonist Naloxone simulation to that of the agonist DADLE to see if a conformational change occurs. Analysis of protein-ligand interaction, secondary structure and molecular switches of the two trajectories suggest that a small population of the conformer appears to likely be active. The activation mechanism is investigated with principle component analysis and elastic network analysis.

Molecular dynamics simulations of the δ-opioid receptor agonist and antagonist to suggest conformational change from inactive to active states

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.