This computational study investigates the membrane permeability of 12 selected tryptamines, aiming to elucidate the impact of various structural modifications on their permeation behaviour. Using classical molecular dynamics simulations and umbrella sampling techniques, the study finds that dimethylation of the primary amine group and methoxy substitution at position 5 increase permeability, while positional substitutions on the indole groups and protonation decrease permeability.
- Published
- Journal
- Biochemistry
- Authors
- Palmisano, V. F., Agnorelli, C., Fagiolini, A., Erritzoe, D., Nutt, D., Faraji, S., Nogueira, J. J.