TITLE:
Computational Analysis of Theacrine, a Purported Nootropic and Energy-Enhancing Nutritional Supplement
AUTHORS:
Bradley O. Ashburn, Diana J. Le, Corin K. Nishimura
KEYWORDS:
Theacrine, Caffeine, Density Functional Theory, Computational Analysis
JOURNAL NAME:
Computational Chemistry,
Vol.7 No.1,
December
28,
2018
ABSTRACT: Herein is the first reported conceptual density functional theory (DFT) investigation
of the purine alkaloid theacrine and the comparison of quantum
chemical properties to the closely related stimulant caffeine. DFT global
chemical reactivity descriptors (chemical hardness/softness, chemical potential/
electronegativity, and electrophilicity) and local reactivity descriptors
(Fukui functions and dual descriptor) were calculated for both compounds
using Spartan ‘16 software. All calculations were carried out at the
B3LYP/6-31G* level of theory. Reactivity analysis of the Fukui dual descriptor
calculations reveals sites of nucleophilic and electrophilic attack. The results
provide a solid chemical foundation for understanding how theacrine interacts
with cellular systems.