A team of researchers from the Universities of Amsterdam and Zurich together with the Swiss company Allocyte Pharmaceuticals have for the first time been able to discover allosteric sites in a type of cell surface receptor called integrin.
In a paper recently published in the Journal of Chemical Information and Modeling, they describe how this reveals previously inaccessible druggable integrin pockets. At the heart of the research is a novel computational approach for mixed-solvent molecular dynamics simulation developed by Dr. Ioana Ilie at the Computational Chemistry group of the Van ‘t Hoff Institute for Molecular Sciences at the University of Amsterdam.
Integrins are a family of cell surface adhesion receptors which are capable of transmitting signals bidirectionally across membranes. They are known for their therapeutic potential in a wide range of diseases. However,