Theoretical Study on Antioxidant Properties of Ferulic Acid

Ferulic acid is known to have strong antioxidant properties. In the present study, we have investigated the electronic structures of Ferulic acid and its radical extracting the hydrogen atom from its phenolic hydroxyl group. We have discussed the relation of the results with the radical scavenging activity using the DPPH reagent measured by Xuan et al. We have found that the total energies of Ferulic acid derivatives and its radical species made from removing the hydrogen radical from the phenolic hydroxy group have the relation with the IC50 values. The orbital energies of the radical species also have the relation with the IC50 values. The deep learning study with the random forest model suggests that the contribution from α-SOMO and α-LUMO energies is important.