Molecular docking and molecular dynamics simulations studies on β-glucosidase and xylanase to predict degradation order of cellulosic components in oil palm leaves for nanocellulose preparation.

Literature has shown that oil palm leaves (OPL) can be transformed into nanocellulose (NC) by fungal lignocellulosic enzymes, particularly those produced by the species. However, mechanism of β-glucosidase and xylanase selectivity to degrade lignin, hemicellulose and cellulose in OPL for NC production remains relatively vague. The study aimed to comprehend this aspect by an approach of molecular docking, molecular dynamics (MD) simulation and Molecular-mechanics Poisson-Boltzmann surface area (MM-PBSA) analysis, to compare interactions between the β-glucosidase- and xylanase from UC1 in complex with each substrate.

Substrate docking and molecular dynamic simulation for prediction of fungal enzymes from species-assisted extraction of nanocellulose from oil palm leaves.

Fungi of the species are valued industrial enzymes in support of the 'zero-waste' technology to convert agro-industrial biomass into valuable products, i.e. nanocellulose (NC).