Computational Analysis of Theacrine, a Purported Nootropic and Energy-Enhancing Nutritional Supplement

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.

Non-Volatile Metabolic Profiling and Regulatory Network Analysis in Fresh Shoots of Tea Plant and Its Wild Relatives

“…Five and four structural genes (excluding alleles) are in the theanine and caffeine metabolism pathways, respectively (Wei et al, 2018;Zhu et al, 2019). Theacrine, 1,3,7,9tetramethyluric acid, showed an effect similar to that of caffeine that enhanced locomotor activation through dopaminergic and adenosinergic systems while exhibiting superior toxicity to caffeine (Ashburn et al, 2019). It is the major purine alkaloid in the leaves of a special Chinese tea, C. assamica var.…”