The aim of this research project was to optimize the search for drug candidates targeting the Influenza A virus (purple).
The lead optimization targeted the Influenza A membrane channel protein M2TM (yellow). A novel protocol for small molecule optimization of ligands that bind to membrane proteins through free energy perturbation calculations was introduced. It is the first that has membranes included in calculations for this purpose.
The two ligands highlighted here are amantadine (left) and rimantadine (right), each shown in the gas phase, aqueous phase and bound to the M2TM channel (yellow).