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Computational and experimental analysis on the preferential selectivity of lipases for triglycerides in Licuri oil

机译：LICURI油甘油三酯脂肪酶优选选择性的计算与实验分析

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In the present study, we demonstrated the use of molecular docking as an efficient in silico screening tool for lipase-triglyceride interactions. Computational simulations using the crystal structures from Burkholderia cepacia lipase (BCL), Thermomyces lanuginosus lipase (TLL), and pancreatic porcine lipase (PPL) were performed to elucidate the catalytic behavior with the majority triglycerides present in Licuri oil, as follows: caprilyl-dilauryl-glycerol (CyLaLa), capryl-dilauryl-glycerol (CaLaLa), capryl-lauryl-myristoyl-glycerol (CaLaM), and dilauryl-myristoyl-glycerol (LaLaM). The computational simulation results showed that BCL has the potential to preferentially catalyze the major triglycerides present in Licuri oil, demonstrating that CyLaLa, (approximate to 25.75% oil composition) interacts directly with two of the three amino acid residues in its catalytic triad (Ser87 and His286) with the lowest energy (-5.9 kcal/mol), while other triglycerides (CaLaLa, CaLaM, and LaLaM) interact with only one amino acid (His286). In one hard, TLL showed a preference for catalyzing the triglyceride CaLaLa also interacting with His286 residue, but, achieving higher binding energies (-5.3 kcal/mol) than found in BCL (-5.7 kcal/mol). On the other hand, PPL prefers to catalyze only with LaLaM triglyceride by His264 residue interaction. When comparing the computational simulations with the experimental results, it was possible to understand how BCL and TLL display more stable binding with the majority triglycerides present in the Licuri oil, achieving conversions of 50.86 and 49.01%, respectively. These results indicate the production of fatty acid concentrates from Licuri oil with high lauric acid content. Meanwhile, this study also demonstrates the application of molecular docking as an important tool for lipase screening to reach a more sustainable production of fatty acid concentrates from vegetable oils.
机译：在本研究中，我们证明了在脂肪酶 - 甘油三酯相互作用中使用分子对接作为有效的硅筛分工具。使用来自Burkholderia肝脂肪酶（BCL）的晶体结构的计算模拟，Thermomyces Lanuginosus脂肪酶（TLL）和胰猪脂肪酶（PPL），以阐明Licuri油中存在的大多数甘油三酯的催化行为，如下：CapRilyl-Dilauryl - 甘油（COLLALA），辣椒 - 稀释甘油（CALALA），辣椒 - 月桂基 - myristoyl-甘油（CALAM）和Dilauryl-Myristoyl-甘油（LALAM）。计算模拟结果表明，BCL具有优先催化Licuri油中存在的主要甘油三酯，证明该缸（约25.75％的油组合物）直接与其催化三合会中的三种氨基酸残基相互作用（Ser87和HIS286）具有最低能量（-5.9千卡/摩尔），而其他甘油三酯（Calala，Calam和LALAM）只与一个氨基酸（HIS286）相互作用。在一种硬状态下，TLL表明，催化甘油三酯含量的偏好也与他的286个残基相互作用，但是，在BCl（-5.7kcal / mol）中达到高结合能量（-5.3 kcal / mol）。另一方面，PPL喜欢通过HIS264残基相互作用与LALAM甘油三酯催化。在将计算模拟与实验结果进行比较时，可以了解BCL和TLL如何与Lickeri油中存在的大多数甘油三酯显示出更稳定的结合，分别实现50.86和49.01％的转化。这些结果表明，具有高月桂酸含量的Licure油的脂肪酸浓缩物的产生。同时，本研究还证明了分子对接作为脂肪酶筛选的重要工具，以达到从植物油中达到更可持续生产的脂肪酸浓缩物。

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