Estimating the Toxic Potential of Entactogens – In silico Study

Abstract

Ecstasy (MDMA) and its structural analogs are capable of inducing an ”entactogenic syndrome”, a reversible controlled alteration of consciousness in humans characterized by emotional relaxation, feelings of happiness, and empathy. This makes MDMA the most popular recreational drug with a high potential for abuse. Recently there has been increasing evidence that MDMA may be used in MDMA-assisted psychotherapy to treat post-traumatic stress disorder (PTSD), autism anxiety, alcoholism, and mood disorders. There is a widespread belief among adolescents and younger adults that ecstasy is a safe drug. However, the “street drugs” that are very commonly sold under this name can vary widely in purity and often contain adulterants or undeclared entactogens with unknown properties. (1‒4) Entactogens (Figure 1) and reference molecules, the antidepressants paroxetine (SSRI) and venflaxine (SNRI), were studied for their toxic potential and affinity for drug-drug interactions (DDI) via membrane transporters.