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.