Esam E. El-Fakahany, Principal Investigator

Modeling the M1 Muscarinic Acetylcholine Receptor

These researchers have extensively used Supercomputing Institute resources to determine how drugs of potential therapeutic applications interact with their target sites. Specifically, they used a three-dimensional computer model of receptor structure to investigate the receptor elements responsible for drug binding. This approach has been applied to their studies of the interaction of the novel compound xanomeline with acetylcholine muscarinic receptors. Xanomeline has a potential to serve as a prototype of a drug to be used for treatment of memory deficits in Alzheimer’s disease. Computer modeling studies using the Basic Science Computing Laboratory have enabled the researchers to predict the sites of interaction. This information will be substantiated by making changes in the receptor or the xanomeline molecule.