Elucidation of reactive oxygen species scavenging pathways of norbergenin utilizing DFT approaches

Kautsar Ul Haq, Rahmanto Aryabraga Rusdipoetra, Imam Siswanto, Hery Suwito

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


Bergenin is a polyphenolic compound that contains isocoumarin skeletal derived from C-glycosylated 4-O-methylgallic acid. The biological activities of this compound and its derivatives are quite diverse. Recent studies reveal neuroprotective effects in vitro and in vivo in Alzheimer's. Norbergenin is a demethylated form of bergenin, known for better antioxidant capacity and associated with neuroprotective properties through oxidative stress inhibition. This study focused on investigating the scavenging mechanism of norbergenin with the • OH, • OOH, and O2• - as a radical model under physiological and lipid environments. The thermodynamic and kinetic parameters of the hydrogen transfer (HT), single electron transfer (SET), sequential proton lost-electron transfer (SPLET) and radical adduct formation (RAF) mechanisms were determined theoretically by the density functional theory (DFT) at M06-2X/6-311 + + G(d,p) level of theory. Based on the computational results, this compound has proved as an excellent • OOH and • OH scavenger under physiological conditions better than Trolox and vitamin C, whereas its radical demonstrated as an efficient O2• - scavenger.

Original languageEnglish
Article number221349
JournalRoyal Society Open Science
Issue number12
Publication statusPublished - 21 Dec 2022


  • Alzheimer's
  • antioxidant
  • density functional theory
  • kinetic
  • norbergenin
  • scavenging mechanism


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