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.