Analysis of Subpocket Selectivity and Identification of Potent Selective Inhibitors for Matriptase and Matriptase‑2
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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.
创建时间：
2015-12-17
