Role of Explicit Hydration in Scavenging of CO₃^•- by Trolox: A DFT Study.

ABSTRACT: Increasing evidence suggests that, under physiological conditions, the carbonate anion radical CO₃^•- could be the major source of oxidative stress, instead of the commonly accepted hydroxyl radical HO^•. In aqueous solutions, CO₃^•- exists as a hydrated species, which may influence its properties and activities. CO₃^•- acts as a one-electron oxidant via a single electron transfer (SET) mechanism. Impact of the number of explicit water molecules (0, 4, 6, and 9) on inactivation of CO₃^•- by Trolox, a water-soluble analog of α-tocopherol, was theoretically investigated using the DFT approach. Also, the role of Trolox solvation by H-bonded water molecules was examined. The obtained results indicate

SUBMITTER: Amic A 

PROVIDER: S-EPMC12692006 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature