Theoretical Study on Antioxidant Properties of Ferulic Acid

• TERAMAE Hiroyuki

  Department of Chemistry, Faculty of Science, Josai University 1-1 Keyakidai, Sakado, Saitama 350-0295, Japan.

• XUAN Meiyan

  Faculty of Pharmaceutical Science, Josai University, 1-1 Keyakidai, Sakado, Saitama 350-0295, Japan.

• YAMASHITA Tsukasa

  Faculty of Pharmaceutical Science, Josai University, 1-1 Keyakidai, Sakado, Saitama 350-0295, Japan.

• TAKAYAMA Jun

  Faculty of Pharmaceutical Science, Josai University, 1-1 Keyakidai, Sakado, Saitama 350-0295, Japan.

• OKAZAKI Mari

  Faculty of Pharmaceutical Science, Josai University, 1-1 Keyakidai, Sakado, Saitama 350-0295, Japan.

• SAKAMOTO Takeshi

  Faculty of Pharmaceutical Science, Josai University, 1-1 Keyakidai, Sakado, Saitama 350-0295, Japan.

Bibliographic Information

Other 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

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.

Journal

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 17 (3), 150-152, 2018

  Society of Computer Chemistry, Japan

Keywords

• KeywordsFerulic acid
• Radical scavenging activity
• Hamiltonian algorithm
• Molecular orbital method
• Machine learning
• Random forest model

Details

• CRID: 1390282763064251008
• NII Article ID: 130007503970
• DOI: 10.2477/jccj.2018-0018
• ISSN: 13473824
• ISSN: 13471767
• Web Site: https://www.jstage.jst.go.jp/article/jccj/17/3/17_2018-0018/_pdf
• Text Lang: ja
• Data Source:
  • JaLC
  • Crossref
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed