脂肪酶生物催化剂合成的L-抗坏血酸棕榈酸酯的抗氧化能力及机制：实验和分子模拟研究,Food Bioscience

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脂肪酶生物催化剂合成的L-抗坏血酸棕榈酸酯的抗氧化能力及机制：实验和分子模拟研究
Food Bioscience ( IF 4.8 ) Pub Date : 2024-04-20 , DOI: 10.1016/j.fbio.2024.104160
Yikang Zhang , Menglin Zheng , Yan Zhang , Chenwei Zhao , Jun Jin , Shumin Shu , Qingzhe Jin , Xingguo Wang

L-抗坏血酸棕榈酸酯（L-AP）是一种多功能抗氧化剂，以抗坏血酸和棕榈酸为原料，以脂肪酶为生物催化剂，通过酶法合成，在不同的脂质中表现出不同的延迟氧化效果。本工作通过相互作用能、平均方位角位移、氧扩散系数、键解离焓（BDE）和前沿分子轨道分析定量分析了L-AP的自由基清除能力、分散性、迁移性和氧气阻隔性能。通过吉布斯自由能（ΔG）和储存期间生育酚的降解进一步分析了L-AP对不同生育酚的再生效果。与生育酚相比，L-AP和三亚油酸甘油酯不能彼此紧密结合，并且不能阻止氧气渗透到脂质基质中。 BDE和L-AP的最高占据分子轨道表明L-AP不能作为有效的氢供体来中断自由基链式反应。 α-、γ-、δ-生育酚再生反应的ΔG分别为-1.019、-9.482、-18.151 kJ/mol，表明L-AP易于再生δ-生育酚，因为该组合表现出最高的抗氧化能力，从结果中也反映出α-和γ-生育酚的降解率高于δ-生育酚。

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Antioxidative ability and mechanism of L-ascorbyl palmitate synthesized by lipases as biocatalyst: Experimental and molecular simulation investigations

L-ascorbyl palmitate (L-AP), as a versatile antioxidant, was synthesized from ascorbic acid and palmitic acid with enzymatic synthesis using lipases as biocatalyst, and showed different delayed oxidation effects in different lipids. In this work, the free radical scavenging ability, dispersion, migration and oxygen barrier performance of L-AP were quantitatively analyzed by interaction energy, mean azimuth shift, diffusion coefficient of oxygen, bond dissociation enthalpy (BDE) and frontier molecular orbital analysis. The regeneration effects of L-AP on different tocopherols were further analyzed by Gibbs free energy (ΔG) and degradation of tocopherols during storage. In compared with tocopherols, L-AP and trilinolein cannot bind closely each other and failed to block oxygen penetration in the lipid matrix. The BDE and highest occupied molecule orbital of L-AP indicating that L-AP cannot be used as an effective hydrogen donor to interrupt free radical chain reaction. The ΔG for regeneration reactions of α-, γ-, δ-tocopherol were −1.019, −9.482, −18.151 kJ/mol, respectively, indicating that L-AP was prone to regenerate δ-tocopherol as this combination exhibited the highest antioxidation abilities, which was also reflected from the results that the degradation rates of α- and γ-tocopherol were higher than that of δ-tocopherol.

更新日期：2024-04-20

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