Exploration of Binding Interaction of β-1,3-D-Glucan and Patulin by Molecular Dynamics Simulation Study

Abstract

Patulin (PAT) contaminant in apple juice has attracted extensive attention. As a biosorbent, [Formula: see text]-1,3-D-glucan shows great advantages in removing toxic contaminants. The aim of this study was to reveal the adsorption mechanisms of PAT by [Formula: see text]-1,3-D-glucan. Four [Formula: see text]-1,3-D-glucans with different number of side chains: curdlan, a hypothetical glucan, schizophyllan (SPG) and lentinan were simulated. Performance of molecular docking was observed to predict the binding mode and affinity. The most potential compounds were performed molecular dynamics (MD) simulation. The results show that the interaction between [Formula: see text]-1,3-D-glucan and PAT is driven by steric complementarity, intermolecular H-bond and Pi–Sigma interaction. SPG has a large internal helical space to facilitate the insertion of PAT into the helix, and has relatively strong interaction with PAT. The side and main chains form a cavity to wrap PAT inside the helix. Furthermore, the binding free energy calculation was carried out using Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) approach. SPG showed high negative [Formula: see text] value. Structural and energetic analyses demonstrated the adsorption characteristics of the four [Formula: see text]-1,3-D-glucans. SPG is the most promising adsorbent for PAT. The side chain plays a major role in the adsorption process of the [Formula: see text]-1,3-D-glucans. It provides a basis for the development of [Formula: see text]-1,3-D-glucan as PAT adsorbent.