Membrane Permeation of Psychedelic Tryptamines by Dynamic Simulations.

ABSTRACT: Renewed scientific interest in psychedelic compounds represents one of the most promising avenues for addressing the current burden of mental health disorders. Classic psychedelics are a group of compounds that exhibit structural similarities to the naturally occurring neurotransmitter serotonin (5-HT). Acting on the 5-HT type 2A receptors (HT_2ARs), psychedelics induce enduring neurophysiological changes that parallel their therapeutic psychological and behavioral effects. Recent preclinical evidence suggests that the ability of psychedelics to exert their action is determined by their ability to permeate the neuronal membrane to target a pool of intracellular 5-HT_2ARs. In this computational study, we employ classical molecular dynamics simulations and umbrella sampli

SUBMITTER: Palmisano VF 

PROVIDER: S-EPMC10882957 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature