Applying molecular dynamics to elucidate binding interactions for developing opioid overdose therapeutics

Abstract

Opioid overdose kills 128 people every day in the United States. While there are treatments for opioid overdose, there are currently no therapeutic tools to prevent it. Moreover, these treatments are limited to emergency scenarios, most notably due to induction of withdrawal and loss of analgesia. Fatal opioid overdoses are primarily attributed to opioid-induced respiratory depression (OIRD). As part of an ongoing collaboration, a class of cysteine esters have been identified that reverse OIRD without blocking the analgesic effects of the opioid or inducing withdrawal.