Isolation, characterization and <i>in silico</i> study of propenamide alkaloids from <i>Hymenoepmecis bicolor</i> poison against active <i>μ</i>-opioid receptor

Some insects produce venoms to defend against predators and directly interact with opioid receptors. In the present study, it was identified two alkaloids in the wasp venom species <i>Hymenoepimecis bicolor</i>. It was demonstrated that these could act as potential inhibitors of opioid receptors through their robust affinity to the receptors. The interaction profile was given to opioid receptors (μOR), with 60% of targets similar to alkaloid 1, with 0.25 probability, and 46.7% of targets similar to alkaloid 2, with a probability 0.17 of affinity as a target, which is considered signaling macromolecules and can mediate the most potent analgesic and addictive properties of opiate alkaloids. Notably, both alkaloids showed −7.6 kcal/mol affinity to the morphine agonies through six residues, Gly124, Asp147, Trp293, Ile296, Ile322, and Tyr326. These observations suggest further research on opioid receptors using <i>in vitro</i> studies of possible therapeutic applications. Communicated by Ramaswamy H. Sarma