Mechanism of Polyester Hydrolysis by Marine Bacterium PE-H Enzyme: an Atomistic and Thermodynamic Characterization.

ABSTRACT: Polyethylene terephthalate (PET) is a widely used plastic due to its durability and adaptability; however, its resistance to natural degradation has led to severe accumulation in the environment. Recently, a PET-degrading marine bacterium, Pseudomonas aestusnigri, was identified and proposed for possible use in sustainable plastic recycling, particularly the PE-H enzyme, which hydrolyses PET with MHET as the main hydrolysis product. In this work, we investigate the reaction mechanism of PE-H through umbrella sampling hybrid quantum mechanics/molecular mechanics molecular dynamics simulations at the PBE/AMBER level. Our results show a two-stage reaction pathway: acylation and deacylation, both of which proceed stepwise via tetrahedral intermediate formation. We identified deacylation

SUBMITTER: Nassir S 

PROVIDER: S-EPMC12933714 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature