Conformational Analysis of Psilocybin: A Computational Approach
Poonam Bhadoria, Manish Kumar Tripathi, Ramanathan Venkatnarayan
Study at a glance
AI-extracted from the abstract| Characteristics | Computational study |
|---|---|
| Topics | Psilocybin |
| Key points | Identified a global minimum conformer of psilocybin and several local minima, with an energy difference of 9.275 kcal/mol and a rotational barrier of 17.620 kcal/mol between key conformers. Computed spectra and properties matched earlier literature. |
Abstract
Conformational space of the psychedelic molecule psilocybin was explored. A global minimum was identified and among the several local minima, of the conformers matched with the earlier reported literature. The difference in energy between these two conformers is 9.275 kcal/mol and the rotational barrier is 17.620 kcal/mol. Further properties of these conformers were investigated using FMO, AIM, ESP calculations. UV-visible, IR and 1h-NMR spectra were also computed. All the predicted results matched with the earlier reported literature significantly.