Lu Yang, Wang AiHua, Shi Peng, Zhang Hui
College of Material Science and Engineering, Harbin University of Science and Technology, Harbin, People's Republic of China.
College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin, People's Republic of China.
PLoS One. 2017 Jan 9;12(1):e0169773. doi: 10.1371/journal.pone.0169773. eCollection 2017.
The antioxidant activity of naturally occurring stilbene compounds piceatannol (PIC) and isorhapontigenin (ISO) scavenging two free radicals (NO and NO2) were studied using density functional theory (DFT) method. Four reaction mechanisms have been considered: hydrogen atom transfer (HAT), radical adduct formation (RAF), single electron transfer (SET), and sequential proton loss electron transfer (SPLET). The reaction channels in water solution were traced independently, and the respective thermodynamic and kinetic parameters were obtained. We found PIC and ISO scavenge NO mainly through RAF mechanism, and scavenge NO2 through HAT mechanism. The capacity of PIC scavenging NO2 is much higher than ISO, but the reactivity of scavenging NO is lower than ISO.
采用密度泛函理论（DFT）方法研究了天然存在的芪类化合物白皮杉醇（PIC）和异丹叶大黄素（ISO）清除两种自由基（NO和NO₂）的抗氧化活性。考虑了四种反应机理：氢原子转移（HAT）、自由基加合物形成（RAF）、单电子转移（SET）和顺序质子损失电子转移（SPLET）。独立追踪了水溶液中的反应通道，并获得了各自的热力学和动力学参数。我们发现PIC和ISO主要通过RAF机理清除NO，通过HAT机理清除NO₂。PIC清除NO₂的能力远高于ISO，但清除NO的反应活性低于ISO。
