Vera Khoirunisa, Febdian Rusydi, Lusia S. P. Boli, Adhitya G. Saputro, Heni Rachmawati, Hiroshi Nakanishi, Hideaki Kasai, Hermawan K. Dipojono
Melinjo seed extract contains melinjo resveratrol compounds that has antioxidant activity. The radical-scavenging sites required for the antioxidant activity, however, is yet to be located. We report a computational study that aims to locate scavenging sites of the simplest resveratrol dimer, gnetin C. We consider the reaction of gnetin C and hydroperoxyl radical energetically with the basis of density-functional calculations, to be compared with the reaction of the resveratrol monomer, trans-resveratrol, and hydroperoxyl radical. The results show that OH group at the para position is the most reactive scavenging site for both molecules. Besides the OH group, gnetin C also provides two CH groups in the furan ring that are favorable as scavenging sites. Therefore, furan ring plays an important role in the scavenging activity, which is contrary to the experimental speculation that propose resorcinol ring. Our study shows the prospect of density-functional calculation for studying the radical-scavenging reaction. © 2021, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.
Research Center for Quantum Engineering Design, Faculty of Science and Technology, Universitas Airlangga, Surabaya, 60115, Indonesia; Engineering Physics Study Program, Institut Teknologi Sumatera (ITERA, Lampung, 35365, Indonesia; Advanced Functional Materials Research Group, Institut Teknologi Bandung, Bandung, 40132, Indonesia; Department of Physics, Faculty of Science and Technology, Universitas Airlangga, Surabaya, 60115, Indonesia; Research Center for Nanosciences and Nanotechnology, Institut Teknologi Bandung, Bandung, 40132, Indonesia; School of Pharmacy, Institut Teknologi Bandung, Bandung, 40132, Indonesia; National Institute of Technology, Akashi College, Hyogo, 674-8501, Japan
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