Glutathione is an antioxidant found in the cytosol of every human cell and is essential for detoxification and a healthy immune system. Because glutathione deficiency underlies a variety of diseases, studying the nature behind glutathione replenishment may prove insightful to potential treatments and therapies. This paper seeks to understand the formation of glutathione at the molecular level by studying cysteine, an essential amino acid that is crucial to glutathione synthesis, and how it reacts with chemical makeup of the cytosol. Through the use of density functional theory and Spartan, a molecular modeling software, the zwitterion and anion forms of cysteine were evaluated at their concentrations when found in a pH of 7.0 to 7.4. N-acetylcysteine (NAC) is currently used to rapidly replenish cysteine when critically low, enabling glutathione levels to stabilize. Understanding the interactions of cysteine at the cellular level may unlock new techniques to replenish glutathione, furthering treatment for several common diseases.

Computational modeling of cysteine interactions in the cytosol

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