Computer-aided design of caffeic acid derivatives: free radical scavenging activity and reaction force.

ABSTRACT:

Context

Antioxidants are known to play a beneficial role in human health. Caffeic acid has been previously recognized as efficient in this context. However, such a capability can be enhanced through structural modification. Thus, 3829 caffeic acid derivatives were computational designed to that purpose by adding functional groups (-OH, -SH, -OCH₃, -COOCH₃, -F, -CF₃, and -N(CH₃)(C₂H₅)) to its framework. Promising candidates were chosen considering drug-like behavior, toxicity, and synthetic accessibility. The best candidates, dCAF-2, dCAF-16, and dCAF-82, were identified by comparison with reference antioxidants. The thermochemistry and kinetics of their reaction with ^•OOH are provided. The global rate coef

SUBMITTER: Morales-Garcia BC 

PROVIDER: S-EPMC11680653 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature