基于分子模拟和光谱法分析漆酶与甲酚的相互作用

Study on Interaction between Laccase and Cresols Based on Molecular Docking and Spectral Analysis

该文运用计算模拟与光谱法研究了甲酚与漆酶的相互作用。首先,计算模拟表明漆酶与3种甲酚同分异构体都能发生相互作用,分子对接研究结果表明漆酶与甲酚同分异构体能以氢键和疏水作用力相结合,且结合位点相似。通过分子动力学模拟比较漆酶结合甲酚前后残基的柔性差异,验证了分子对接结合位点的可靠性。其次,选取计算模拟中结果较好的间甲酚,利用光谱法探究间甲酚与漆酶的荧光猝灭机制及结合前后漆酶二级结构的变化。荧光猝灭实验证实漆酶与间甲酚间是形成非荧光复合物的静态猝灭,与分子对接结果一致。红外光谱研究结果表明,漆酶与间甲酚结合后二级结构发生变化,其内部的β-转角和β-反向平行结构向β-折叠、无规则卷曲和α-螺旋结构转化,这与分子动力学模拟结果相呼应。该研究为利用漆酶转化环境中甲酚污染物提供了理论基础与数据支持。

The interaction between cresol and laccase was studied by computer simulation and spectroscopy.Firstly,the simulation showed that the three cresol isomers interact with laccase,then results of molecular docking showed that laccase and cresol isomers combine with each other by hydrogen bond and hydrophobic force,and the binding sites are similar.The molecular dynamics simulation verified the reliability of the docking and binding sites by comparing the flexibility of the residues before and after binding.Secondly,m-cresol with better results was selected.The interaction between m-cresol and laccase,and the change of laccase secondary structure were studied by spectroscopic method.Fluorescence quenching experiments confirmed that laccase and m-cresol are static quenching to form a non-fluorescence complex,which is consistent with the result of molecular docking.The infrared results revealed that the secondary structure of laccase changes after the interaction between laccase and m-cresol,in which β-turns and β-antiparallel translate into β-sheets,random coils and α-helices.It corresponds to the results of molecular dynamics simulation.This study provides theoretical basis and data support for laccase conversion of cresol pollutants in the environment.