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

Lookup NU author(s): Dr Kheng-Lim GohORCiD

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Abstract

© 2024Diacylglycerol (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 α-helix and β-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.


Publication metadata

Author(s): Liu R, Zhang Y, Xu Y, Liu Z, Chen J, Goh K-L, Zhang Y, Zheng M

Publication type: Article

Publication status: Published

Journal: Food Chemistry

Year: 2025

Volume: 474

Print publication date: 15/05/2025

Online publication date: 06/02/2025

Acceptance date: 04/02/2025

ISSN (print): 0308-8146

ISSN (electronic): 1873-7072

Publisher: Elsevier Ltd

URL: https://doi.org/10.1016/j.foodchem.2025.143236

DOI: 10.1016/j.foodchem.2025.143236


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