Document Report Card

ID: ALA3351530

Journal: J Med Chem

Title: Analysis of subpocket selectivity and identification of potent selective inhibitors for matriptase and matriptase-2.

Authors: Duchêne D, Colombo E, Désilets A, Boudreault PL, Leduc R, Marsault E, Najmanovich R.

Abstract: We studied the factors affecting the selectivity of peptidomimetic inhibitors of the highly homologous proteases matriptase and matriptase-2 across subpockets using docking simulations. We observed that the farther away a subpocket is located from the catalytic site, the more pronounced its role in selectivity. As a result of our exhaustive virtual screening, we biochemically validated novel potent and selective inhibitors of both enzymes.

CiteXplore: 25387268

DOI: 10.1021/jm5015633