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.
Highlights
Caffeine and other dietary supplements advertised to increase energy and alertness are widely used by the general population as well as those involved in physically and cognitively demanding tasks [1] [2] [3]
The results provide a solid chemical foundation for understanding how theacrine interacts with cellular systems
The Highest Occupied Molecular Orbital (HOMO)-Lowest Unoccupied Molecular Orbital (LUMO) energy gap for theacrine is 4.73 eV−1 ω (eV) compared to 5.12 eV for caffeine
Summary
Caffeine and other dietary supplements advertised to increase energy and alertness are widely used by the general population as well as those involved in physically and cognitively demanding tasks [1] [2] [3]. Caffeine is consumed by 89% of adults in the US [4], and 85% of the US population consumes at least one caffeinated drink per day [5]. Caffeine is used by athletes, military personnel, and others who seek improved physical and mental performance [1] [3] [6]. Commonly found both naturally occurring and as an additive in foods, drinks and dietary supplements.
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