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.

Melinjo种子提取物包含具有抗氧化活性的melinjo白藜芦醇化合物。然而，抗氧化剂活性所需的自由基清除位点尚未确定。我们报告了一项计算研究，旨在确定最简单的白藜芦醇二聚体，netnet C的清除位点。我们认为在密度泛函计算的基础上，netnet C和氢过氧自由基的反应应与白藜芦醇单体的反应进行比较，反式白藜芦醇和氢过氧自由基。结果表明，对位上的OH基团是两个分子中最活跃的清除位点。糖原蛋白C除了OH基团外，还在呋喃环中提供两个CH基团，它们有利于作为清除位点。因此，呋喃环在清除活性中起着重要的作用，这与提出间苯二酚环的实验推测相反。我们的研究显示了密度泛函计算用于研究自由基清除反应的前景。