In Silico Investigations into the Selectivity of Psychoactive and New Psychoactive Substances in Monoamine Transporters.

ABSTRACT: New psychoactive substances (NPS) are a group of compounds that mimic the effects of illicit substances. A range of NPS have been shown to interact with the three main classes of monoamine transporters (DAT, NET, and SERT) to differing extents, but it is unclear why these differences arise. To aid in understanding the differences in affinity between the classes of monoamine transporters, several in silico experiments were conducted. Docking experiments showed there was no direct correlation between a range of scoring functions and experimental activity, but Spearman ranking analysis showed a significant correlation (α = 0.1) for DAT, with the affinity ΔG (0.42), αHB (0.40), GoldScore (0.40), and PLP (0.41) scoring functions, and for DAT (0.38) and SERT (0.40) using a consensus scori

SUBMITTER: Botha MJ 

PROVIDER: S-EPMC9631908 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature