In Silico Screening of Polyethylene Terephthalate Hydrolase (PETase) Inhibitor from Plastic Additives

Abstract

Plastic waste, including polyethylene terephthalate (PET), has caused a problem to the environment because of its persistence and harmful effect. Various approach to plastic waste treatment creates more problem such as pollution and more harmful effect. Therefore, the use of the plastic degrading enzyme, including PETase (PET hydrolase), is considered a promising solution because PETase degrades PET to its environmentally friendly monomer. However, the presence of plastic additives might hinder plastic degradation and impact the host microorganism's health. Therefore, this project is aimed to find PETase inhibitors since the previous study only focuses on characterization, enzyme activity, and genetic engineering. The experiment comprises virtual screening of PETase potential inhibitor with QSAR (Quantitative Structure-Activity Relationship) analysis, molecular docking simulation using AutoDock Vina, and molecular binding and interaction analysis through visualization. Out of 46 PET additives compounds, 11 compounds were considered potential PETase inhibitors based on the binding affinity and the presence of essential residues in PETase activity.