Research Experiences for Undergraduates in Computational Methods with Applications in Materials Science
MSU Affiliation
College of Arts and Sciences; Department of Chemistry; Center for Computational Sciences
Research Mentor
Steven R. Gwaltney
Creation Date
7-25-2025
Abstract
Diabetes is a growing health concern, with almost 3% of the population of the United States using insulin injections to control blood sugar levels. Insulin is prone to aggregation during storage and injection. The toxic products of aggregation can cause an increase in the required dosage to achieve the desired therapeutic effect. The driving intermediate of aggregation is believed to be a partially folded insulin, derived from the insulin monomer. We hypothesize that stabilizing the insulin monomer with a peptide may prevent this unfolding process and subsequent aggregation. However, the space of all possible peptides is impossibly large to study systematically. Therefore, we have generated a set of 2,000 randomly chosen 20-mer peptides. We have generated 3D structures of the proposed peptide sequence using AlphaFold 2 and have utilized the peptide-protein docking software Autodock CrankPep (ADCP) to determine how each peptide binds to the insulin monomer. Our results show that different peptides have drastically different binding geometries and binding energies. The next step will be to use the results of the docking studies to train a neural network that can predict the binding of any peptide sequence to the insulin monomer. Additionally, molecular dynamics simulations will be run on promising sequences, to identify short peptides that can prevent insulin aggregation.
Presentation Date
Summer 7-31-2025
Keywords
insulin, peptides, diabetes, aggregation, peptide-protein docking
Recommended Citation
Dao, Thanh Tien; Sengupta, Bidisha; and Gwaltney, Steven, "Virtual screening of peptides that can prevent insulin aggregation" (2025). Research Experiences for Undergraduates in Computational Methods with Applications in Materials Science. 11.
https://scholarsjunction.msstate.edu/ccs-reu/11
