Fungal enzyme degradation of lignin-PLA composites: Insights from experiments and molecular docking simulations

Abstract

Fungal enzymes are effective in degrading various polymeric materials. In this study, we assessed the initial degradation of composites consisting of lignin-poly(lactic acid) (PLA) with both unmodified lignin (LIG) and oxypropylated lignin (oLIG) incorporated at 10 % and 40 % weight within the PLA matrix in a fungal environment. Trametes versicolor fungi were used, and the samples were treated only for eight weeks. Although there was no significant difference in weight loss, the degradation process impacted the chemical and thermal properties of the composites, as shown by Fourier transform infrared spectroscopy (FTIR) and Differential scanning calorimetry (DSC) analyses. After the degradation process, the carbonyl index values decreased for all composites and the hydroxyl index values increased for LIG/PLA and a reverse trend was observed for oLIG/PLA composites. The first heating scan from DSC results showed that the melting peak and the cold crystallization peak disappeared after the degradation process. Microscopic analysis revealed that LIG/PLA exhibited higher roughness than oLIG/PLA. Molecular docking simulations were carried out using guaiacylglycerol-β-guaiacyl ether (GGE) and lactic acid (LA) as model compounds for lignin and PLA, respectively, with laccase (Lac) enzyme for Trametes versicolor. The docking results showed that GGE had the strongest binding interaction and affinity with Lac than lactic acid and oxypropylated GGE. The oxypropylated GGE formed a shorter hydrogen bonding with the Lac enzyme than GGE and LA. The trend associated with the degradation of composites from experimental and molecular docking findings was consistent. This combined approach provided insights into the degradation process using fungi and had the potential to be applied to different polymeric composites.