Molecular docking simulation reveals the lipase-substrate binding mechanism in the enzymatic synthesis of diacylglycerol-enriched vegetable oils

文献类型： 外文期刊

第一作者： Liu, Run

作者： Liu, Run;Zhang, Yi;Xu, Yuanzhi;Liu, Zhonghui;Chen, Jinhang;Zhang, Yufei;Zheng, Mingming;Goh, Kheng-Lim

作者机构：

关键词： Enzymatic glycerolysis; Immobilized lipase; High-speed homogenization; Diacylglycerol; Functional lipids

期刊名称：FOOD CHEMISTRY （ 影响因子：9.8； 五年影响因子：9.7 ）

ISSN： 0308-8146

年卷期： 2025 年 474 卷

页码：

收录情况： SCI

摘要： Diacylglycerol (DAG) is a functional lipid that is naturally present in vegetable oils in limited concentrations (1 %-5 %). This study proposed an enzymatic method to afford high-content-DAG vegetable oils via a reaction catalyzed by an immobilized lipase, PS@OMS-C8, using high-speed homogenization and molecular distillation. Results indicated that 48.6 % DAG was initially obtained through the enzymatic glycerolysis of rapeseed oil with glycerol, of which 90.2 % was sn-1,3-DAG. PS@OMS-C8 maintained 35.5 % DAG content after 10 reuse cycles, confirming its catalytic stability; this was attributed to lipase immobilization on the ordered mesoporous silica that significantly improve the secondary protein structures, including alpha-helix and beta-sheet, thereby strengthening the rigidity of PS@OMS-C8. In addition to producing DAG-enriched rapeseed oil, other edible oils with 39.4 %- 50.2 % DAG content were obtained, as revealed via molecular docking simulation. This study offers new strategies for the sustainable synthesis of vegetable oils with a high content of functional lipids high-content functional lipids.

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