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

Authors: Bradley O. Ashburn, Diana J. Le, Corin K. Nishimura

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.

Source:

Journal: Computational Chemistry
DOI: cc.2019.71002(PDF)
Paper Id: 89520 (metadata)

See also: Comments to Paper

About scirp

(SCIRP: http://www.scirp.org) is an academic publisher of open access journals. It also publishes academic books and conference proceedings. SCIRP currently has more than 200 open access journals in the areas of science, technology and medicine. Readers can download papers for free and enjoy reuse rights based on a Creative Commons license. Authors hold copyright with no restrictions. SCIRP calculates different metrics on article and journal level. Citations of published papers are shown based on Google Scholar and CrossRef. Most of our journals have been indexed by several world class databases. All papers are archived by PORTICO to guarantee their availability for centuries to come.
This entry was posted in CC. Bookmark the permalink.

Leave a Reply

Your email address will not be published. Required fields are marked *