摘要
背景:橄榄油和橄榄油生物酚已被证明显着丰富地中海饮食的享乐感官和营养品质。橄榄苦苷是绿橄榄和绿叶中主要的生物酚之一,它不仅具有显着的自由基猝灭活性,而且可以降低各种癌症的发病率。临床试验表明,食用特级初榨橄榄油可降低几种退行性疾病的风险。橄榄油中的橄榄苦苷类生物活性物质可以减少肿瘤坏死因子α,白细胞介素-1β和一氧化氮。因此,橄榄生物酚的质量应该得到保护,甚至由于其抗病性而得到改善。 目的:了解橄榄苦苷的分子动力学对增加橄榄油和橄榄油品质至关重要。这次审查的目的是提供橄榄苦苷的分子动力学和计算绘图。 方法:采用电子喷雾电离,碰撞活化解离和快速原子轰击质谱的方法,通过单分子反应分析橄榄苦苷分子键顺序断裂机理。 结果:橄榄苦苷是一种表现出不同功能的生物酚 - 裂环烯醚萜类化合物,例如540mw内的两个π键,两个酯,两个缩醛,一个儿茶酚和四个己糖羟基。橄榄苦苷无溶剂反应性导致葡萄糖损失,并通过裂环萜类环开环产生生物活性糖苷配基二醛。 结论:橄榄苦苷的电子分布表明,自由基非极性过程是由其最高占据分子轨道发生的,而最低空分子轨道明显致力于亲核和碱基反应。橄榄苦苷的分子动力学和计算机绘图可以有助于基于橄榄的生物医学和/或功能性食品的工程设计。
关键词: 生物酚,特级初榨橄榄油,最高占据分子轨道,最低空分子轨道,质谱,裂环烯醚萜,表橄榄。
Current Medicinal Chemistry
Title:Oleuropein: Molecular Dynamics and Computation
Volume: 24 Issue: 39
关键词: 生物酚,特级初榨橄榄油,最高占据分子轨道,最低空分子轨道,质谱,裂环烯醚萜,表橄榄。
摘要: Background: Olive oil and table olive biophenols have been shown to significantly enrich the hedonic-sensory and nutritional quality of the Mediterranean diet. Oleuropein is one of the predominant biophenols in green olives and leaves, which not only has noteworthy freeradical quenching activity but also putatively reduces the incidence of various cancers. Clinical trials suggest that the consumption of extra virgin olive oil reduces the risk of several degenerative diseases. The oleuropein-based bioactives in olive oil could reduce tumor necrosis factor α, interleukin-1β and nitric oxide. Therefore, the quality of olive biophenols should be preserved and even improved due to their disease-fighting properties.
Objective: Understanding the molecular dynamics of oleuropein is crucial to increase olive oil and table olive quality. The objective of this review is to provide the molecular dynamics and computational mapping of oleuropein.
Method: The oleuropein molecular bond sequential breaking mechanisms were analyzed through unimolecular reactions under electron spray ionization, collision activated dissociations, and fast atom bombardment mass spectrometry.
Results: Oleuropein is a biophenol-secoiridoid expressing different functionalities such as two π-bonds, two esters, two acetals, one catechol, and four hexose hydroxyls within 540 mw. The oleuropein solvent-free reactivity is leading to glucose loss and bioactive aglycone-dialdehydes via secoiridoid ring opening.
Conclusion: Oleuropein electron distribution revealed that the free-radical non-polar processes occur from its highest occupied molecular orbital, while the lowest unoccupied molecular orbital is clearly devoted to nucleophilic and base site reactivity. This molecular dynamics and computational mapping of oleuropein could contribute to the engineering of olive-based biomedicine and/or functional food.
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Cite this article as:
Oleuropein: Molecular Dynamics and Computation, Current Medicinal Chemistry 2017; 24 (39) . https://dx.doi.org/10.2174/0929867324666170912102623
DOI https://dx.doi.org/10.2174/0929867324666170912102623 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
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