Figure 4.

Correlation between experimental and computed data and induced fit models of MDMA derivatives. (A) Linear correlation: y(x) = a∗x + b between experimental evidence and computed results of the main MDMA congeneric entactogens. Binding modes resulting from Monte Carlo simulations of (B) MDA, a primary metabolite of this MDMA, and entactogens (C) MBDB and (D) MDAI Cation-π interactions are in blue arrows. Green arrows represent Hbonds. Blue rays represent a positive ionisable moiety. Yellow spheres represent hydrophobic interactions. Lines in orange represent π-π interactions.