Effects of Tween 80 on three enzymes' activity in ibuprofen degradation: an insight into molecular docking and MD simulations.

Ibuprofen (IBP) poses potential threats to human health and the environment. Lignin peroxidase (Lip), manganese peroxidase (Mnp), and laccase are considered as safe, friendly enzymes for biodegradation of IBP. However, surfactants like Tween 80 can alter the activity of these enzymes in IBP degradation, yet the underlying molecular details remain unclear. To study the influence of Tween 80 on the interaction between three enzymes, Lip, Mnp, laccase, and IBP, molecular docking and molecular dynamics (MD) simulations were conducted. The results of molecular docking results confirmed that IBP bound to residues around the active site of these three enzymes through hydrophobic interactions and hydrogen bonds. During MD simulations, Tween 80 gradually assemble into micelles that interacted with the enzyme surface. This might have altered the solvent environment and changed the interactions between these enzymes and IBP, thereby achieving more effective degradation of IBP. The results of binding free energy calculations further revealed that Tween 80 could promote the degradation of IBP by these three enzymes, while Lip has the best biodegradation effect on IBP. Our study can offer theoretical insights into the roles of Lip, Mnp, and laccase in the degradation of IBP.