Insights into the function of opioid receptors from molecular dynamics simulations of available crystal structures.

ABSTRACT: The opioid receptors are key targets in the treatment of acute and chronic pain, and the development of novel analgesics with reduced side effects is crucial in the search for more effective medications. The crystal structures of opioid receptors have provided a wealth of knowledge on many aspects of opioid receptor pharmacology and function, including ligand binding poses, location of the sodium allosteric binding site, conformational changes associated with activation and putative dimeric interfaces. These crystal structures also offer a starting point for molecular dynamics (MD) simulations to capture one aspect of drug design that static structures cannot resolve, namely protein dynamics. With the increase in computing power, MD simulations of crystal structures have become an influent

SUBMITTER: Marino KA 

PROVIDER: S-EPMC6016634 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature