Optimization of degradation behavior and conditions for the protease K of polylactic acid films by simulation.

With global enforcement of plastic bans and restrictions, the biodegradable plastic, e.g., polylactic acid (PLA), has been extensively employed as a primary substitute for traditional petroleum-based plastics. However, the growing problem associated with PLA waste accumulation is posing grand environmental challenges. In addition, although PLA has the degrading property under natural conditions, the degradation process takes too long and the degradation products cannot be recycled. In this context, enzymatic degradation of PLA arouses great attention in scientific communities. This study aims at selecting the most cost-effective protease from various enzymes and optimizing the enzymolysis conditions towards the degradation of PLA. We will demonstrate that under an optimal temperature of 45 °C, a pH vale of 11, and an enzyme concentration of 0.6 mg mL−1, the protease K would achieve a remarkable degradation efficiency (> 99 %) for PLA films within just 50 min. Finally, molecular dynamics (MD) simulation and molecular docking studies reveal the mechanism behind the protease-induced PLA degradation, providing a promising direction for waste treatment and resource utilization for future biodegradable plastics. [Display omitted] • A protease capable of rapidly degrading PLA films has been screened. • For the first time, the degradation mechanism has been investigated using molecular dynamics and molecular docking. • Provides a new approach for the waste treatment and resource utilization of biodegradable plastics in the future. [ABSTRACT FROM AUTHOR]