フェルラ酸のフリーラジカル消去能に関する理論的研究 [Published online J. Comput. Chem. Jpn., 17, 150-152, by J-STAGE]

[Published online Journal of Computer Chemistry, Japan Vol.17, 150-152, by J-STAGE]
<Title:> フェルラ酸のフリーラジカル消去能に関する理論的研究
<Author(s):> 寺前　裕之, 玄　美燕, 山下　司, 高山　淳, 岡﨑　真理, 坂本　武史
<Corresponding author E-Mill:> teramae(at)gmail.com
<Abstract:> 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.
<Keywords:> KeywordsFerulic acid, Radical scavenging activity, Hamiltonian algorithm, Molecular orbital method, Machine learning, Random forest model
<URL:> https://www.jstage.jst.go.jp/article/jccj/17/3/17_2018-0018/_article/-char/ja/