Computational Study of a Versatile Lipase for the Degradation of Polylactic Acid.

ABSTRACT: Biocatalysis is an emerging and sustainable approach to depolymerize highly hydrophobic plastic polyesters such as poly-(lactic acid) (PLA), a bioplastic widely used in packaging and disposable items. Some enzymes, including lipases, cutinases, and proteases, have been described to hydrolyze PLA, but the activity strongly depends on stereochemistry and crystallinity. In this study, we explored the activity of the versatile lipase fromOphiostoma piceae (OPE) and three engineered variants (N81A, N94A, and N81/94A) on polylactic acid (PLA), comparing the experimental data with predictions from two computational methodologies, Thermal Titration Molecular Dynamics (a classical method) and the machine learning-guided XLPFE scoring function. Experimentally, mutant N81A showed the highest P

SUBMITTER: Murguiondo C 

PROVIDER: S-EPMC12676354 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature