A Molecular Docking Study of Amyloid-Polysaccharide Composites: II. Interactions with Biologically Active Proteins and Polyphenols
DOI:
https://doi.org/10.26565/2312-4334-2026-2-65Keywords:
Lysozyme amyloid fibrils, Chitosan, Polyphenols, Lactoferrin, Conalbumin, Binding sites, Binding affinity, Molecular dockingAbstract
Amyloid fibrils, structurally unique protein aggregates, are increasingly emerging as a novel type of proteinaceous nanomaterial with an expanding range of applications. One example of a biomedical application of amyloid-based nanomaterials is the fabrication of biocompatible hydrogel adhesives for wound healing. The present study was undertaken to evaluate the possibility of utilizing the lysozyme amyloid fibrils integrated with polysaccharide chitosan as a polymeric matrix for incorporation the agents with pronounced wound healing capabilities such as polyphenols and biologically active proteins lactoferrin and conalbumin. Using the molecular docking technique the binding affinities, amino acid composition of the binding sites and possible competitive interactions between polyphenols have been characterized in the two-, three- and four-component systems. Polyphenolic compounds were found to display an ability to associate with bioactive proteins, with the highest binding affinities being revealed for curcumin enol, quercetin and sesamin. In the three- and four-component systems the binding sites for polyphenols are either localized exclusively on lactoferrin or conalbumin or encompass amino acid residues of both fibrillar lysozyme and bioactive proteins. Combinations of polyphenols that can compete with each other for binding sites have been identified. These findings provide a basis for the development of novel amyloid-based nanoformulations with wound-healing properties.
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