Molecular modeling of mu opioid receptor and its interaction with ohmefentanyl

To build up the structure model of mu opioid receptor, then combined with the receptor model, to investigate the action mechanism of ohmefentanyl on the receptor.

Using the three-dimensional structure of bacteriorhodopsin as a template, we constructed mu opioid receptor model on computer. Ohmefentanyl was then docked into the supposed receptor binding sites.

A good ligand-receptor interaction model was achieved. The possible binding sites were found to be Asp147 and His319. The protonated N atom of ohmefentanyl form potent electrostatic and hydrogen-bonding interactions with residue Asp147 of the receptor, the O atom of the carbonyl group form weak electrostatic and hydrogen-bonding interactions with residue His319, and the two phenyl groups form pi-pi interactions with some aryl residues of the receptor around ligand.

The ligand-receptor interaction model should be helpful for rational design of novel analgesic.