Computational study ofµ-opioid receptor embedded in a realistic membrane

Opioids are highly effective analgesics used to alleviate acute, surgical and cancer pains. However, utilization of opioids leads to adverse effects such as nausea, constipation, dizziness, somnolence, vomiting, especially, high addictive liability and drug-induced respiration depression. Ongoing efforts to generate safer opioid analgesics, such as designing biased agonist, peripheral opioids or endogenous opioid analogues, requires thorough understanding of the relationship between structure and function of the main target of opioids - µ ORs. In this research, the structural and dynamic of a µ OR molecule embedded in membrane are studied by molecular dynamics simulation. Our results revealed the influences of disulfide linkage between CYS142-CYS219 and the transmembrane proline and glycine on µ OR’s dynamics and structure, as well as, their important role in µ OR’s functions.