Analysis of Subpocket Selectivity
and Identification
of Potent Selective Inhibitors for Matriptase and Matriptase‑2
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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