Hoa Nguyen Thi, Van Le Thi Ngoc, Vo Quan V
The University of Danang - University of Technology and Education Danang 550000 Vietnam
Duy Tan University Danang 550000 Vietnam.
RSC Adv. 2021 Oct 11;11(53):33245-33252. doi: 10.1039/d1ra06632c. eCollection 2021 Oct 8.
Muriolide (MO) is a natural lactone that was isolated from . This compound exhibited good antioxidant activity in some experiments; however, the radical scavenging activity of MO in physiological environments has not been studied yet. In this study, the reaction between hydroperoxyl radical and MO was investigated in physiological environments by using density functional theory (DFT) calculations. It was found that MO exhibits excellent antiradical activity in water at physiological pH ( = 1.05 × 10 M s) by the single electron transfer mechanism of the anion state. However, the activity in lipid media is moderate with = 2.54 × 10 M s and is defined by the formal hydrogen transfer pathway. The antiradical reactions can occur in double processes; however, the first reaction may define the HOO˙ radical scavenging activity of MO. Compared with typical natural antioxidants, the antiradical activity of MO against HOO˙ radicals is slightly lower than Trolox in pentyl ethanoate. However, the activity of MO is approximately 808 times faster than that of the reference in aqueous solution. Thus, the data suggest that MO is a promising natural radical scavenger in the physiological environment.
紫穗槐内酯（MO）是一种从……中分离出来的天然内酯。该化合物在一些实验中表现出良好的抗氧化活性；然而，MO在生理环境中的自由基清除活性尚未得到研究。在本研究中，通过密度泛函理论（DFT）计算研究了生理环境中氢过氧自由基与MO之间的反应。研究发现，在生理pH值的水中（= 1.05 × 10 M s），MO通过阴离子态的单电子转移机制表现出优异的抗自由基活性。然而，在脂质介质中的活性适中，为 = 2.54 × 10 M s，且由形式氢转移途径决定。抗自由基反应可以通过双过程发生；然而，第一个反应可能决定了MO对HOO˙自由基的清除活性。与典型的天然抗氧化剂相比，MO对HOO˙自由基的抗自由基活性在乙酸戊酯中略低于Trolox。然而，MO在水溶液中的活性比参比物快约808倍。因此，数据表明MO在生理环境中是一种有前景的天然自由基清除剂。
