Exotoxin A from Pseudomonas aeruginosa; mechanism and inhibition

Using a range of computational tools the mechanism of action of the toxins are explored, and new inhibitors targetting the NADP binding site identified using in silico docking teachniques. Together with SciLifeLab (KI) an assay for assessing new proposed binders is being developed. We are furhtermore extending the use of inverse docking techniques to explore selectivity vs broad hitting potential of identified compounds, and to screen binders for adverse side effects.