Nanostructured systems formed by polymer such as calcium alginate, dextran sulfate and chitosan are being studied as alternative drug delivery systems. These composites permit oral administration by protecting the drug from intestinal enzymes and allowing absorption through the gastrointestinal tract. This is especially interesting for insulin delivery, as the conventional method of subcutaneous administration is invasive and can lead to side effects and dosage issues. Computational methods can assist in the understanding of the interactions and mechanisms present in these systems, providing information that may be experimentally costly or difficult to access. In this work, molecular dynamics methods were used to study nanoparticle systems formed by insulin and calcium alginate. The objective of this work was to understand the interactions between the insulin and calcium alginate. Calcium alginate oligomers in complex with insulin were simulated using the AMBER packpage with ff14SB and GLYCAM force fields. Parameters for the guluronic acid in alginate were obtained by modification of the 0GB and 4GB monomers from GLYCAM. The insulin structure used was obtained from Protein Data Bank (PDB:1MSO). We show the key residues involved in this interaction, and the dynamics of insulin in the calcium alginate matrix. Understanding these interactions will assist in the development of new alginate-based, oral insulin delivery systems.

Interactions of insulin with calcium alginate from molecular dynamics simulations

251st National Meeting (2016)

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