A Comprehensive Study of the Radical Scavenging Activity of Rosmarinic Acid.

Rosmarinic acid () is reported in separate studies to be either an inducer or reliever of oxidative stress, and this contradiction has not been resolved. In this study, we present a comprehensive examination of the radical scavenging activity of using density functional theory calculations in comparison with experimental data. In model physiological media, exhibited strong HO radical scavenging activity with overall rate constant values of 2.89 × 10 and 3.86 × 10 M s. is anticipated to exhibit excellent scavenging properties for HOO in an aqueous environment ( = 3.18 × 10 M s, ≈2446 times of Trolox) following the hydrogen transfer and single electron transfer pathways of the dianion state. The neutral form of the activity is equally noteworthy in a lipid environment ( = 3.16 × 10 M s) by the formal hydrogen transfer mechanism of the O6(7,15,16)-H bonds. Chelation with may prevent Cu(II) from reduction by the ascorbic acid anion (AA), hence blocking the OIL-1 pathway, suggesting that in an aqueous environment also serves as an OIL-1 antioxidant. The computational findings exhibit strong concurrence with the experimental observations, indicating that possesses a significant efficacy as a radical scavenger in physiological environments.