Figure 9
From: Binding mode prediction of conformationally restricted anandamide analogs within the CB1 receptor
Ligand flexibility estimated from MD simulations for compounds 1, 2 and 6. The torsion angles around the aromatic ring, defined as τ 1(C = C-Car-Car) and τ 2(Car-Car-C = O), and the distance between the first carbon atom of the 1-heptenyl tail and the amide oxygen atom, defined as d [(C =)C...O(= C)] during a 5 ns MD simulation of compounds 1, 2, and 6. To resemble the highly hydrophobic environment within the binding pocket, the dielectric constant ε of 4.0 was used for the electrostatic interaction energy.