Theoretical insights into the radical scavenging performance of common anti-agers from both kinetic and thermodynamic perspectives.

[Display omitted] • The Δ G ^≠×Δ G (R → P) indicator was proposed to explain the difference in the scavenging performance of various anti-agers. • The strong positive correlation between experimental residues and Δ G ^≠×Δ G (R → P) values (R² = 0.806) was disclosed. In this article, the radical scavenging performance of eight anti-agers (TMQ , ETMQ , DCD , o-MBp24 , o-MBp14 , p-BBp14 , DNPD , and 6PPD) was benchmarked by the experimental residue rates of the 2,2-diphenyl-1-picrylhydrazyl (DPPH) radicals, followed by the theoretical investigation from the perspective of both kinetic and thermodynamic factors. Kinetically, anti-agers with lower Gibbs free energy barriers (Δ G ^≠) presumably exhibit higher scavenging performance. Moreover, the scavenging performance is also controlled by the thermodynamic feature, that is, the small difference in Gibbs free energy between products and reactants (Δ G (R → P)) promotes the scavenging performance. Therefore, the Δ G ^≠×Δ G (R → P) indicator considering both kinetic and thermodynamic contributions was proposed here to comprehensively explain the difference in the scavenging performance of anti-agers. The strong positive correlation between experimental residues and Δ G ^≠×Δ G (R → P) values (R² = 0.806) revealed that the Δ G ^≠×Δ G (R → P) indicator promises to be a reliable metric to theoretically assess the scavenging performance of anti-agers. [ABSTRACT FROM AUTHOR]