Immobilization of Laccase on Graphene-Support Material: A Molecular Dynamic Study
DOI:
https://doi.org/10.11113/mjfas.v22n2.4955Keywords:
Molecular docking, Molecular Dynamic Simulation, Laccase, Graphene-oxide, Reduced graphene-oxide, ImmobilizationAbstract
Laccase is a versatile oxidative enzyme widely applied in the degradation of various environmental pollutants. However, its practical application is often limited by poor operational stability and reusability in free form. Immobilization onto suitable support materials has therefore emerged as an effective strategy to enhance enzyme stability and performance. Among carbon-based supports, graphene and its derivatives have attracted considerable attention due to their high surface area, abundant functional groups, and excellent physicochemical properties. This study investigates the intermolecular interactions between laccase and graphene-based supports to elucidate the structural stability, flexibility, and compactness of enzyme-support complexes at the molecular level. Molecular docking and molecular dynamics (MD) simulations were employed to evaluate graphene oxide (GO) and reduced graphene oxide (rGO) as immobilization supports. Docking results revealed that the laccase-GO (Lac–GO) complex exhibited the strongest binding affinity (-14.4 kcal/mol), forming three hydrogen bonds with bond lengths of 2.03 Å, 2.52 Å, and 3.13 Å, whereas weaker interactions were observed for laccase-rGO. MD simulations further demonstrated that free laccase exhibited the lowest root mean square deviation (RMSD), reflecting inherent structural stability, while the Lac-GO complex maintained lower RMSD values than Lac-rGO, indicating improved structural stability among immobilized systems. Root mean square fluctuation (RMSF) analysis showed moderate residue-level flexibility for Lac-GO compared to higher fluctuations in Lac-rGO, suggesting better conformational preservation upon GO binding. Additionally, the radius of gyration (Rg) analysis revealed that Lac-GO retained greater compactness than Lac-rGO while allowing slight structural expansion relative to free laccase, which may facilitate enhanced enzyme loading and reduced mass transfer limitations. Overall, the computational findings indicate that graphene oxide provides a superior immobilization platform for laccase compared to reduced graphene oxide, offering favourable interaction stability and structural characteristics.
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Copyright (c) 2026 Noor Idayu Nashiruddin, PROF IR TS DR Roshanida A. Rahman, DR Nardiah Rizwana Jaafar, PROF. DR. Rosli Md. Illias
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