The molecular structure, vibrational spectra, solvation effect, non-covalent interactions investigations of psilocin.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy – November 05, 2024
Source: PubMed
Summary
Scientists have decoded the molecular dance of psilocin, the active compound in psychedelic mushrooms, revealing how this therapeutic molecule behaves in different environments. Using advanced computational methods, researchers mapped how psilocin's structure changes in various solvents, providing insights into its behavior in the body. The findings show that water and other biological solvents significantly influence the molecule's properties and activity.
Abstract
Psilocin, or 4-HO-DMT (or 3-(2-dimethylaminoethyl)-1H-indol-4-ol), is a psychoactive alkaloid substance from the tryptamine family, isolated from Psilocybe mushrooms. This substance is being studied by various research groups because it has a clear therapeutic effect in certain dosages. In this work, the study of the structure and properties of psilocin was carried using theoretical methods: the effects of polar solvents (acetonitrile, dimethylsulfoxide, water, and tetrahydrofuran) on the structural parameters, spectroscopic properties (Raman, IR, and UV-Vis), frontier molecular orbital (FMO), molecular electrostatic potential (MEP) surface, and nonlinear optical parameters (NLO). Theoretical calculations were performed at the B3LYP/6-311++G(d,p) level by the density functional theory (DFT) method. IEFPCM was used to account for solvent effects. The types and nature of non-covalent interactions (NCI) between psilocin and solvent molecules were determined using Atoms in Molecules (AIM), the reduced density gradient method (RDG), the electron localization function (ELF), and the localization orbital locator (LOL). Experimental and calculated FT-IR, FT-Raman, and UV-Vis spectra were compared and found to be in good agreement.