Farrokhnia Maryam
The Persian Gulf Marine Biotechnology Research Center, The Persian Gulf Biomedical Sciences Research Institute, Bushehr University of Medical Sciences, Bushehr 0098, Iran.
ACS Omega. 2020 Aug 6;5(32):20382-20390. doi: 10.1021/acsomega.0c02354. eCollection 2020 Aug 18.
Certain meroterpenoids isolated from brown alga of the genus Sargassum are known to be antioxidant agents. Herein, density functional theory has been performed to analyze the preferred antioxidant mechanism of the two reactive antioxidant compounds derived from the Sargassum genus, that is, Sargahydroquinoic acid and Sargachromanol and some of their derivatives. Their global reactivity descriptors have been calculated to reveal their reactivity as an antioxidant. Molecule is the most reactive antioxidant according to calculated descriptors. The results of molecule are comparable to that of Trolox, suggesting their similar activity. The calculated descriptors are closely matched with experimental pieces of evidence. It has been found that hydrogen atom transfer (HAT) is more favored in gas media. Also, the effect of solvent polarity on the antioxidant activity has been explored for molecule . The results disclose that the polarity of the solvent increases the contribution of two other mechanisms, that is, single-electron transfer, followed by proton transfer and sequential proton loss electron transfer.
已知从马尾藻属褐藻中分离出的某些半萜类化合物是抗氧化剂。在此，运用密度泛函理论分析了源自马尾藻属的两种活性抗氧化化合物，即马尾藻氢醌酸和马尾藻色满醇及其一些衍生物的首选抗氧化机制。计算了它们的全局反应性描述符以揭示其作为抗氧化剂的反应性。根据计算出的描述符，分子是最具反应性的抗氧化剂。分子的结果与托洛克斯的结果相当，表明它们具有相似的活性。计算出的描述符与实验证据密切匹配。已发现氢原子转移（HAT）在气体介质中更受青睐。此外，还研究了溶剂极性对分子抗氧化活性的影响。结果表明，溶剂的极性增加了另外两种机制的贡献，即单电子转移，随后是质子转移和顺序质子损失电子转移。
