Krishnamoorthy, BS and Mohana, Ashokkumar and Brindha, Veerappan and Savitha, Navaneethakrishnan (2022) Molecular Structure, Reactivity and Spectroscopic Properties of Hallucinogens Psilocybin, Mescaline and their Derivatives – A Computational Study. Letters in Applied NanoBioScience, 12 (4): 105. pp. 1-14. ISSN 2284-6808

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Abstract

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

Item Type: Article
Uncontrolled Keywords: DFT; psilocybin; mescaline; hallucinogen; psychedelic; spectroscopy; reactivity; magic mushroom
Divisions: PSG College of Arts and Science > Department of Physics
Depositing User: Mr Team Mosys
Date Deposited: 30 Jun 2023 03:24
Last Modified: 30 Jun 2023 03:24
URI: http://ir.psgcas.ac.in/id/eprint/1928

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