Computational explorations of the interaction between laccase and bisphenol A: influence of surfactant and different organic solvents.

IF 2.3 3区 环境科学与生态学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Y Li, L Chen, J Li, B Zhao, T Jing, R Wang
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引用次数: 0

Abstract

Bisphenol A (BPA), as an environmental endocrine disruptor can cause damage to the reproductive, nervous and immune systems. Laccase can be used to degrade BPA. However, laccase is easily deactivated, especially in organic solvents, but the specific details are not clear. Molecular dynamics simulations were used to investigate the reasons for changes in laccase activity in acetonitrile (ACN) and dimethyl formamide (DMF) solutions. In addition, the effects of ACN and DMF on the activity of laccase and surfactant rhamnolipid (RL) on the degradation of BPA by laccase were investigated. Results showed that addition of ACN changed the structure of the laccase, not only decreasing the van der Waals interaction that promoted the binding of laccase with BPA, but also increasing the polar solvation free energy that hindered the binding of laccase with BPA, so it weakened the laccase activity. DMF greatly enhanced the van der Waals interaction between laccase and BPA, and played a positive role in their binding. The addition of surfactant RL alleviated the effect of organic solvent on the activity of laccase by changing the polar solvation energy. The mechanism of surfactant RL affecting laccase activity in ACN and DMF is described, providing support for understanding the effect of organic solvents on laccase.

漆酶与双酚A相互作用的计算探索:表面活性剂和不同有机溶剂的影响。
双酚A (BPA)作为一种环境内分泌干扰物,会对生殖系统、神经系统和免疫系统造成损害。漆酶可以用来降解双酚a。然而,漆酶很容易失活,特别是在有机溶剂中,但具体细节尚不清楚。采用分子动力学模拟方法研究了乙腈(ACN)和二甲基甲酰胺(DMF)溶液中漆酶活性变化的原因。此外,还研究了ACN和DMF对漆酶活性的影响,以及表面活性剂鼠李糖脂(RL)对漆酶降解BPA的影响。结果表明,ACN的加入改变了漆酶的结构,不仅降低了促进漆酶与BPA结合的范德华相互作用,而且增加了阻碍漆酶与BPA结合的极性溶剂化自由能,从而削弱了漆酶的活性。DMF极大地增强了漆酶与BPA之间的范德华相互作用,并在两者的结合中发挥了积极作用。表面活性剂RL的加入通过改变极性溶剂化能,减轻了有机溶剂对漆酶活性的影响。介绍了表面活性剂RL影响ACN和DMF中漆酶活性的机理,为了解有机溶剂对漆酶的影响提供了支持。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
CiteScore
5.20
自引率
20.00%
发文量
78
审稿时长
>24 weeks
期刊介绍: SAR and QSAR in Environmental Research is an international journal welcoming papers on the fundamental and practical aspects of the structure-activity and structure-property relationships in the fields of environmental science, agrochemistry, toxicology, pharmacology and applied chemistry. A unique aspect of the journal is the focus on emerging techniques for the building of SAR and QSAR models in these widely varying fields. The scope of the journal includes, but is not limited to, the topics of topological and physicochemical descriptors, mathematical, statistical and graphical methods for data analysis, computer methods and programs, original applications and comparative studies. In addition to primary scientific papers, the journal contains reviews of books and software and news of conferences. Special issues on topics of current and widespread interest to the SAR and QSAR community will be published from time to time.
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