In Silico Engineering of Aspergillus tubingensis Cutinase to Enhance PET Biodegradation Potential

Plastic contamination poses a severe environmental threat through the time persistence of synthetic polymers in the ecosystem. Fungal enzymes, especially those from Aspergillus tubingensis, have shown great potential as biocatalysts for plastic waste breakdown. In this work, the possibility of a genetically engineered cutinase enzyme for degrading the commonly used and environmentally stable plastic polyethylene terephthalate (PET) was examined. The cutinase was engineered to increase its catalytic efficiency and PET-degrading performance. To gain insights into the molecular interactions between the enzyme and PET, molecular docking and dynamics simulations were performed. The computational studies gave insight into the binding affinity and structural integrity of the enzyme–PET complex, the identification of key residues participating in the degradation process. Experimental degradation assays proved the mutant cutinase was significantly more active in degrading PET. This research offers a new method of plastic waste management through the use of engineered fungal enzymes, opening avenues for more efficient and more sustainable PET bioremediation methods.