The Sixth Affiliated Hospital of Jinan University, Guangdong Engineering Research Center of Traditional Chinese Medicine & Disease Susceptibility, Guangzhou Key Laboratory of Traditional Chinese Medicine & Disease Susceptibility, Guangdong-Hong Kong-Macao Universities Joint Laboratory for the Internationalization of Traditional Chinese Medicine, International Cooperative Laboratory of TCM Modernization and Innovative Drug Development of Chinese Ministry of Education (MOE), Guangdong Province Key Laboratory of Pharmacodynamic Constituents of TCM and New Drugs Research, State Key Laboratory of Bioactive Molecules and Druggability Assessment, Jinan University, Guangzhou, 510632, China.
The Sixth Affiliated Hospital of Jinan University, Guangdong Engineering Research Center of Traditional Chinese Medicine & Disease Susceptibility, Guangzhou Key Laboratory of Traditional Chinese Medicine & Disease Susceptibility, Guangdong-Hong Kong-Macao Universities Joint Laboratory for the Internationalization of Traditional Chinese Medicine, International Cooperative Laboratory of TCM Modernization and Innovative Drug Development of Chinese Ministry of Education (MOE), Guangdong Province Key Laboratory of Pharmacodynamic Constituents of TCM and New Drugs Research, State Key Laboratory of Bioactive Molecules and Druggability Assessment, Jinan University, Guangzhou, 510632, China.
Free Radic Biol Med. 2024 Apr;216:46-49. doi: 10.1016/j.freeradbiomed.2024.03.003. Epub 2024 Mar 7.
Since the discovery of tocopherols a century ago, α-tocopherol has been distinguished for its unique biological functions. In this study, we aim to elucidate the unique characteristics of α-tocopherol from a chemical perspective. Utilizing density functional theory (DFT) calculations, we evaluated the thermodynamic and kinetic properties of tocopherols, tocotrienols and their oxidation products. Our findings highlight the superior thermodynamic and kinetic properties of α-tocopherol. Although tocopherol substrates generally exhibit similar reactivities, α-tocopherol is distinguished by a larger gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) in intermediates, indicating a potential for greater energy release and favoring reaction progression. Moreover, α-tocopherol shows enhanced efficiency in quenching radical intermediates, especially when combined with vitamin C. All these dates provide valuable support for the naming of vitamin E.
自一个世纪前发现生育酚以来，α-生育酚因其独特的生物学功能而备受关注。在本研究中，我们旨在从化学角度阐明α-生育酚的独特特征。利用密度泛函理论（DFT）计算，我们评估了生育酚、生育三烯酚及其氧化产物的热力学和动力学性质。我们的研究结果突出了α-生育酚优越的热力学和动力学性质。尽管生育酚底物通常表现出相似的反应活性，但α-生育酚中间体的最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）之间的差距更大，这表明其可能释放出更大的能量，并有利于反应的进行。此外，α-生育酚在猝灭自由基中间体方面表现出更高的效率，尤其是与维生素 C 结合时。所有这些数据为维生素 E 的命名提供了有价值的支持。
