Water envelope has a critical impact on the design of protein-protein interaction inhibitors.
Ekaterina L RatkovaMaciej DawidowskiValeria NapolitanoGrzegorz DubinRoberto FinoMichael S OstertagMichael SattlerGrzegorz PopowiczIgor V TetkoPublished in: Chemical communications (Cambridge, England) (2020)
We show that a water envelope network plays a critical role in protein-protein interactions (PPI). The potency of a PPI inhibitor is modulated by orders of magnitude on manipulation of the solvent envelope alone. The structure-activity relationship of PEX14 inhibitors was analyzed as an example using in silico and X-ray data.