Analysis of the formation mechanism of polyion complexes of polysaccharides by molecular dynamics simulation with oligosaccharides

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Polysaccharides have been extensively studied as biomaterials in various fields for its biocompatibility, biodegrability and biological functions. To obtain water-insoluble materials from polysaccharides, polyion complex (PIC) formed between cationic and anionic polysaccharides has been widely used in drug delivery system and tissueengineering. Understanding the atomic interaction mechanism of oppositely charged polysaccharides is important in the design and application of PIC based materials. In this work, the interaction between single-stranded chitosan and four kinds of anionic oligosaccharides were systematically investigated to elucidate effects of the functional groups of chitosan and chemical species of anionic oligosaccharides on complex formation using molecular dynamics (MD) simulation with atomic detail. We verified that chitosan and anionic oligosaccharides form complex, regardless of the functional groups of chitosan. For ‒NH3+ chitosan, due to the strong electrostatic interaction, higher number hydrogen bond between ‒NH3+ in chitosan and anionic charged groups of anionic oligosaccharides were formed. Our results also suggested that ‒NH2 and ‒NHAc chitosan could form complex with anionic oligosaccharides due to hydrogen bonds. These finding might be important for the design and stabilization of PIC based on polysaccharides.

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