Predicting opioid receptor binding affinity of pharmacologically unclassified designer substances using molecular docking
Fig 2
Molecular docking poses and scores.
(A) Docking score distribution from the 10 docking simulations of fentanyl (purple), carfentanil (green) and N-methyl fentanyl (blue). (B) Superimposition of the ten lowest energy fentanyl poses in the μOR binding pocket. (C) The left and right panels present the primary (7) and secondary (3) carfentanil poses from the 10 docking simulations, respectively. (D) The left and right panels present the primary (6) and secondary poses (4) of N-methyl fentanyl from the ten docking simulations, respectively. The six primary N-methyl fentanyl poses are virtually identical. In panels B-D, the negatively charged sidechain of Asp147 that forms the salt bridge with the positively charged amine of each opioid is highlighted by the red mesh surface, and the aromatic sidechain of His297 is represented by the blue mesh surface.