Carreon-Gonzalez Mirzam, Alvarez-Idaboy Juan Raúl
Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, Mexico City 04510, Mexico.
Antioxidants (Basel). 2023 May 19;12(5):1125. doi: 10.3390/antiox12051125.
Glutathione (GSH) and phenols are well-known antioxidants, and previous research has suggested that their combination can enhance antioxidant activity. In this study, we used Quantum Chemistry and computational kinetics to investigate how this synergy occurs and elucidate the underlying reaction mechanisms. Our results showed that phenolic antioxidants could repair GSH through sequential proton loss electron transfer (SPLET) in aqueous media, with rate constants ranging from 3.21 × 10 M s for catechol to 6.65 × 10 M s for piceatannol, and through proton-coupled electron transfer (PCET) in lipid media with rate constants ranging from 8.64 × 10 M s for catechol to 5.53 × 10 M s for piceatannol. Previously it was found that superoxide radical anion (O) can repair phenols, thereby completing the synergistic circle. These findings shed light on the mechanism underlying the beneficial effects of combining GSH and phenols as antioxidants.
谷胱甘肽(GSH)和酚类是众所周知的抗氧化剂,先前的研究表明它们的组合可以增强抗氧化活性。在本研究中,我们使用量子化学和计算动力学来研究这种协同作用是如何发生的,并阐明潜在的反应机制。我们的结果表明,酚类抗氧化剂可以在水性介质中通过顺序质子损失电子转移(SPLET)修复GSH,儿茶酚的速率常数范围为3.21×10 M s至白藜芦醇的6.65×10 M s,在脂质介质中通过质子耦合电子转移(PCET)修复,儿茶酚的速率常数范围为8.64×10 M s至白藜芦醇的5.53×10 M s。先前发现超氧阴离子自由基(O)可以修复酚类,从而完成协同循环。这些发现揭示了将GSH和酚类作为抗氧化剂组合产生有益效果的潜在机制。