A molecular dynamics simulations study of the ionic liquid effect on the β-glucosidase active site interactions with a flavonoid glycoside

•A molecular perspective of the BGL–substrate activity in the IL media was provided.•The most interactive residues of the active site were found in all solutions.•Active site interactive residues were influenced by changes in IL concentration.•The glycosylation step of the reaction was affected as IL concentrations rose.•IL molecules accumulation at the active site entrance decreased enzyme activity.