Active sites of peptides Asp-Asp-Asp-Tyr and Asp-Tyr-Asp-Asp protect against cellular oxidative stress

Huifan Liu, Jiaxi Liang, Gengsheng Xiao, Celia Vargas-De-La-Cruz, Jesus Simal-Gandara, Jianbo Xiao, Qin Wang

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


The protective effects of the peptides Asp-Asp-Asp-Tyr (DDDY) and Asp-Tyr-Asp-Asp (DYDD) against AAPH-induced HepG2 cells are unclear. Our objective was to investigate the active sites of these peptides and their cellular antioxidant mechanism. DDDY and DYDD show a direct free radical scavenging effect in reducing ROS levels and maintained cellular antioxidant enzymes at normal levels. The quantum chemistry analysis of the electronic properties of antioxidant activity showed that DYDD has a greater energy in the highest occupied molecular orbital than DDDY, and O58-H59 and N10-H12 were identified as the active antioxidant sites in DYDD and DDDY, respectively, indicating that the inconsistent arrangement of amino acids affects the distribution of the highest occupied orbital energy as well as the active sites; thus, influences the antioxidant activity of peptides. It provide valuable insights into the antioxidant active sites of peptides.

Original languageEnglish
Article number130626
JournalFood Chemistry
StatePublished - 1 Jan 2022
Externally publishedYes

Bibliographical note

Funding Information:
This study was funded by the Fundamental and Applied Basic Research Fund for Science and Technology Planning Project of Guangzhou (Project No. 202002030383), the Basic Research and Applied Basic Research Funding Project of Guangdong Province (Grant No. 2019A1515011283), Guangdong Provincial Key Laboratory of Lingnan Specialty Food Science and Technology (Grant No. 2021B1212040013).

Publisher Copyright:
© 2021 Elsevier Ltd


  • Active site
  • Antioxidant peptide
  • HepG2
  • Nrf2
  • Quantum chemistry


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