Computational Modeling of C3aR1 Ligands
Alzheimer's Disease (AD) is an incurable, deadly disease that is responsible for 46% of dementia-related deaths in the U.S. Researchers have found that VGF, a precursor protein for neuronal homeostasis peptides, appears to have benefits in treating AD. The VGF-derived peptide TLQP-21 improves AD neuropathology through Complement 3a receptor 1(C3aR1) activation in microglia. If researchers can understand the C3aR1 activation mechanism, they may be able to develop treatments and a possible cure for AD.
Megin Nguyen, a PhD student in the Bioinformatics and Computational Biology program, is working on a project that applies bioinformatics, cheminformatics, structuromics, and molecular dynamics techniques to develop a computational model of C3aR1. The model will be used to determine ligand-specific interactions and develop ligands that can be corroborated by cellular and mouse experiments. Ms. Nguyen is advised by Associate Professor Alessandro Bartolomucci and Assistant Professor Yuk Sham in the Department of Integrative Biology and Physiology in the Medical School. They are collaborating on this project with Adjunct Associate Professor Ramaiah Muthyala (College of Pharmacy). Ms. Nguyen is a member of Professor Sham’s user group at MSI.
Some funding for this project was provided by a 2021 University of Minnesota Informatics Institute MnDRIVE PhD Graduate Assistantship. The UMII MnDRIVE Graduate Assistantship program supports UMN PhD candidates pursuing research at the intersection of informatics and any of the five MnDRIVE areas:
- Robotics, Sensors and Advanced Manufacturing
- Global Food Ventures
- Advancing Industry, Conserving Our Environment
- Discoveries and Treatments for Brain Conditions
- Cancer Clinical Trials
This project is part of the Discoveries and Treatments for Brain Conditions MnDRIVE area.
Research Computing partners:
- University of Minnesota Informatics Institute
- Minnesota Supercomputing Institute
