Abstract
The antioxidant capability of scutellarein, a flavonoid extracted from different plants of the Scutellaria family, was computationally predicted by considering its reaction with the OOH radical in both lipid-like and water environments. The pKa and equilibrium behavior in the aqueous phase were also calculated. Different reaction mechanisms involving the most populated species were considered. The work was performed by using the density functional level of theory. The individual, total, and fraction-corrected total rate constants were obtained. The results show that scutellarein has scavenging power against the hydroperoxyl radical similar to that of Trolox, which is generally used as a reference antioxidant.
Highlights
The millenary tradition of Chinese medicine today represents an incentive to the search for natural drugs arising from medicinal plants [1,2,3]
We report a detailed theoretical investigation, performed in the framework of density functional theory (DFT), on the scavenging ability of scutellarein against the OOH radical in both water and lipid-like environments
Structure and the lack of detailed experimental information, as a first step of the work, we computed the pKa for the possible equilibria in the water solution
Summary
The millenary tradition of Chinese medicine today represents an incentive to the search for natural drugs arising from medicinal plants [1,2,3]. The most studied systems are the flavonoids, characterized by a carbon skeleton (C6 -C3 -C6 ), in which the C6 components are aromatic rings, and C3 is a heterocyclic group [7,8]. A large series of these compounds, extracted from a variety of plants and fruits, show interesting antioxidant properties and were proposed as effective drugs against many diseases related to human oxidative stress [8,9,10]. Recent studies indicate that scutellarein possesses a wide spectrum of pharmacological effects, such as hepatoprotection [11], anti-tumor [12,13], anti-bacterial and anti-viral [14,15], antioxidant [16] activities and efficient activities towards neurodegenerative diseases [17,18]
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