MOLECULAR MODELING OF MU-OPIOID RECEPTOR AND ITS INTERACTION WITH OHMEFENTANYL

AIM: To build up the structure model of mu opioid receptor, then combi ned with the receptor model, to investigate the action mechanism of oh mefentanyl on the receptor. METHODS: Using the three-dimensional struc ture of bacteriorhodopsin as a template, we constructed mu opioid rece ptor model on computer. Ohmefentanyl was then docked into the supposed receptor binding sites. RESULTS: A good ligand-receptor interaction m odel was achieved. The possible binding sites were found to be Asp147 and His319. The protonated N atom of ohmefentanyl form potent electros tatic and hydrogen-bonding interactions with residue Asp147 of the rec eptor, the O atom of the carbonyl group form weak electrostatic and hy drogen-bonding interactions with residue His319, and the two phenyl gr oups form pi-pi interactions with some aryl residues of the receptor a round ligand. CONCLUSION: The ligand-receptor interaction model should be helpful for rational design of novel analgesic.