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On the peroxyl radical scavenging ability of β‐sitosterol in lipid media: A theoretical study
Journal of Physical Organic Chemistry ( IF 1.9 ) Pub Date : 2020-08-13 , DOI: 10.1002/poc.4123 Jorge M. Ortiz‐Escarza 1 , Manuel E. Medina 2 , Angel Trigos 2
Journal of Physical Organic Chemistry ( IF 1.9 ) Pub Date : 2020-08-13 , DOI: 10.1002/poc.4123 Jorge M. Ortiz‐Escarza 1 , Manuel E. Medina 2 , Angel Trigos 2
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Vegetable consumption was considered healthy, mainly because a large number and variety of antioxidants were identified from them. However, the main component in all vegetables is β‐sitosterol, and although its antioxidant capacity was reported, little is known about the reaction mechanism involved. In this study, thermodynamic and kinetic studies of the peroxyl radical scavenging activity of β‐sitosterol in lipid media were carried out, employing the density functional theory (DFT). The results showed that the hydrogen transfer (HT) reaction mechanism is the most important in the peroxyl radical scavenging activity of β‐sitosterol when peroxyl radicals with a medium reactivity such as •OOH and •OOCH3 were considered. However, when the peroxyl radical has significant reactivity, it could react through the radical adduct formation (RAF) mechanism. The calculated overall reaction rate constants of the peroxyl radical scavenging of β‐sitosterol were 8.76 × 103 and 1.54 × 102 M−1 s−1 for the peroxyl radicals •OOH and •OOCH3, respectively. According to the previous results, β‐sitosterol might be considered a modest antioxidant, which prevents oxidative damage to biological molecules such as cell membrane lipids. These results support the idea that vegetables could be considered antioxidants in the organism, and therefore, considering the consumption of vegetables in the daily diet could prevent cell aging by inhibiting oxidative damage.
中文翻译：
β-谷甾醇在脂质介质中过氧自由基清除能力的理论研究
食用蔬菜被认为是健康的，主要是因为从蔬菜中鉴定出大量和多种抗氧化剂。但是，所有蔬菜中的主要成分都是β-谷甾醇，尽管据报道其抗氧化能力强，但对涉及的反应机理了解甚少。在这项研究中，利用密度泛函理论（DFT）对β-谷甾醇在脂质介质中的过氧自由基清除活性进行了热力学和动力学研究。结果表明，当具有中等反应活性的过氧自由基如• OOH和• OOCH 3发生时，氢转移（HT）反应机制在β-谷甾醇的过氧自由基清除活性中最重要。被认为是。但是，当过氧自由基具有显着的反应性时，它可以通过自由基加合物形成（RAF）机理进行反应。β-谷甾醇过氧自由基清除的总反应速率常数对于过氧自由基• OOH和• OOCH 3为8.76×10 3和1.54×10 2 M -1 s -1， 分别。根据先前的结果，β-谷甾醇可能被认为是适度的抗氧化剂，可防止对生物分子（如细胞膜脂质）的氧化损伤。这些结果支持了将蔬菜视为有机体中的抗氧化剂的想法，因此，考虑到日常饮食中食用蔬菜可以通过抑制氧化损伤来防止细胞衰老。
更新日期：2020-08-13
中文翻译：
β-谷甾醇在脂质介质中过氧自由基清除能力的理论研究
食用蔬菜被认为是健康的，主要是因为从蔬菜中鉴定出大量和多种抗氧化剂。但是，所有蔬菜中的主要成分都是β-谷甾醇，尽管据报道其抗氧化能力强，但对涉及的反应机理了解甚少。在这项研究中，利用密度泛函理论（DFT）对β-谷甾醇在脂质介质中的过氧自由基清除活性进行了热力学和动力学研究。结果表明，当具有中等反应活性的过氧自由基如• OOH和• OOCH 3发生时，氢转移（HT）反应机制在β-谷甾醇的过氧自由基清除活性中最重要。被认为是。但是，当过氧自由基具有显着的反应性时，它可以通过自由基加合物形成（RAF）机理进行反应。β-谷甾醇过氧自由基清除的总反应速率常数对于过氧自由基• OOH和• OOCH 3为8.76×10 3和1.54×10 2 M -1 s -1， 分别。根据先前的结果，β-谷甾醇可能被认为是适度的抗氧化剂，可防止对生物分子（如细胞膜脂质）的氧化损伤。这些结果支持了将蔬菜视为有机体中的抗氧化剂的想法，因此，考虑到日常饮食中食用蔬菜可以通过抑制氧化损伤来防止细胞衰老。
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