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Dancing with oils – the interaction of lipases with different oil/water interfaces
Soft Matter ( IF 3.4 ) Pub Date : 2021-6-2 , DOI: 10.1039/d1sm00590a Hugo A L Filipe 1 , Maëva C F Almeida 1 , Rafaela R Teixeira 1 , Margarida I M Esteves 1 , César A Henriques 2 , Filipe E Antunes 1
Soft Matter ( IF 3.4 ) Pub Date : 2021-6-2 , DOI: 10.1039/d1sm00590a Hugo A L Filipe 1 , Maëva C F Almeida 1 , Rafaela R Teixeira 1 , Margarida I M Esteves 1 , César A Henriques 2 , Filipe E Antunes 1
Affiliation
The use of enzymes as biocatalysts in industrial applications has received much attention during the last few years. Lipases are widely employed in the food and cosmetic industry, for the synthesis of novel biomaterials and as a greener solution for the treatment of waste cooking oils (WCO). The latter topic has been widely explored with the use of enzymes from several origins and types, for the treatment of different used and non-used cooking oils. The experimental conditions of such works are also quite broad, hampering the detailed understanding of the process. In this work we present a detailed characterization of the interaction of several commonly used lipases with different types of vegetal oils and food fats through coarse-grained molecular dynamics simulations. First, the molecular details of the oil/water (O/W) mixtures, namely at the O/W interface, are described. The O/W interface was found to be enriched in triglyceride molecules with higher polarity. Then, the interaction of lipases with oil mixtures is characterized from different perspectives, including the identification of the most important protein residues for this process. The lipases from Thermomyces lanuginosus (TLL), Rhizomucor miehei (RML) and Candida antarctica (CALB) were found to bind to the O/W interface in a manner that makes the protein binding site more available for the oil molecules. These enzymes were also found to efficiently bind to the O/W interface of all oil mixtures, which in addition to reactivity factors, may explain the efficient applicability of these enzymes to a large variety of edible oils and WCO.
中文翻译:
与油共舞——脂肪酶与不同油/水界面的相互作用
在过去的几年中,酶在工业应用中作为生物催化剂的使用受到了很多关注。脂肪酶广泛用于食品和化妆品行业,用于合成新型生物材料,并作为处理废弃食用油 (WCO) 的绿色解决方案。后一个主题已通过使用来自多种来源和类型的酶进行了广泛的探索,用于处理不同的使用过和未使用过的食用油。此类作品的实验条件也相当广泛,阻碍了对过程的详细了解。在这项工作中,我们通过粗粒分子动力学模拟详细描述了几种常用脂肪酶与不同类型植物油和食用脂肪的相互作用。首先,油/水(O/W)混合物的分子细节,即在 O/W 接口,进行描述。发现 O/W 界面富含具有较高极性的甘油三酯分子。然后,脂肪酶与油混合物的相互作用从不同的角度进行表征,包括鉴定该过程中最重要的蛋白质残基。脂肪酶来自Thermomyces lanuginosus (TLL)、Rhizomucor miehei (RML) 和Candida antarctica (CALB) 被发现以一种使蛋白质结合位点更可用于油分子的方式结合到 O/W 界面。还发现这些酶与所有油混合物的 O/W 界面有效结合,除了反应性因素外,这还可以解释这些酶对多种食用油和 WCO 的有效适用性。
更新日期:2021-06-22
中文翻译:
与油共舞——脂肪酶与不同油/水界面的相互作用
在过去的几年中,酶在工业应用中作为生物催化剂的使用受到了很多关注。脂肪酶广泛用于食品和化妆品行业,用于合成新型生物材料,并作为处理废弃食用油 (WCO) 的绿色解决方案。后一个主题已通过使用来自多种来源和类型的酶进行了广泛的探索,用于处理不同的使用过和未使用过的食用油。此类作品的实验条件也相当广泛,阻碍了对过程的详细了解。在这项工作中,我们通过粗粒分子动力学模拟详细描述了几种常用脂肪酶与不同类型植物油和食用脂肪的相互作用。首先,油/水(O/W)混合物的分子细节,即在 O/W 接口,进行描述。发现 O/W 界面富含具有较高极性的甘油三酯分子。然后,脂肪酶与油混合物的相互作用从不同的角度进行表征,包括鉴定该过程中最重要的蛋白质残基。脂肪酶来自Thermomyces lanuginosus (TLL)、Rhizomucor miehei (RML) 和Candida antarctica (CALB) 被发现以一种使蛋白质结合位点更可用于油分子的方式结合到 O/W 界面。还发现这些酶与所有油混合物的 O/W 界面有效结合,除了反应性因素外,这还可以解释这些酶对多种食用油和 WCO 的有效适用性。