Molecular Structure, Reactivity and Spectroscopic Properties of Hallucinogens Psilocybin, Mescaline and their Derivatives – A Computational Study
Letters in Applied NanoBioScience – September 17, 2022
Source: OpenAlex
Summary
The precise geometry of Psilocybin and Mescaline is crucial for their hallucinogen mechanism. Computational chemistry, utilizing Density functional theory, reveals how molecular structure dictates these psychedelics' biological reactivity. Of 13 compounds analyzed, 11 (84.6%) showed considerable stability for chemical synthesis, suggesting potential as drugs. This work in Psychedelics and Drug Studies illuminates the intricate chemistry of alkaloids, informing future Phenothiazines and Benzothiazines Synthesis and Activities, and exploring the exact biological mechanism driving their profound effects.
Abstract
Medical hallucinogens have been important compounds of research interest in recent years. Computational chemistry methods like Density Functional Theory (DFT) calculations at BP86/Def2-TZVP level are carried out to get more insight into the structural preferences and mechanism of hallucinogens like psilocybin and mescaline derivatives at the molecular level. The molecular structure, reactivity, spectroscopic properties, and mechanism in hallucination confirm that the geometry of the molecules is crucial in their preferred action. The results show the ability of these compounds and their derivatives to act as drugs for different problems. Among the 13 compounds studied, all the compounds, except tin and lead derivatives, show considerable stability in synthesizing them in the laboratories. The geometry and the reactivity descriptors are important tools in deciding the activity of magic mushrooms.