Insulin protein is critical in the regulation of glucose levels, and with the increasing number of diabetics in society, it is the subject of substantial research efforts in the medical field. While the monomeric form of insulin is the biologically active state, insulin can also oligomerize into dimers and hexamers. A consideration in the development of insulin formulations is the relative abundance of monomers, dimers, and hexamers, and their stability under potentially unfavorable environmental conditions. One approach to stabilize insulin is through the use of ionic liquids (ILs) and deep eutectic solvents (DESs). These compounds have been demonstrated to aid in stabilization of insulin in its monomeric form under unfavorable conditions. The research performed here investigates insulin interactions with the DES choline geranate (CAGE) using molecular dynamics simulations to obtain insights into the stabilization of insulin by a DES.<br/><br/>Simulations of insulin were carried out in water or water combined with CAGE at both 310 K and 350 K to gauge temperature stability of the monomer, dimer, and hexamer systems. All molecular dynamics simulations were carried out on GPUs using the software Amber18. The stability of insulin was measured in each form at the desired temperature by calculating the root mean squared deviation of backbone coordinates and by monitoring the secondary structure of the insulin protein over the course of simulations. Furthermore, contacts between insulin interfaces within the dimer and hexamer were monitored over time to determine the interactions most important for the stability of insulin oligomers. Radial distribution functions are also computed to determine how CAGE concentration varies as a function of distance from the insulin protein. <br/>

Analysis of insulin dynamics in the deep eutectic solvent choline geranate

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.