Analysis of Subpocket Selectivity and Identification of Potent Selective Inhibitors for Matriptase and Matriptase-2 | Zendy

Dominic Duchêne | Zendy; Éloïc Colombo | Zendy; Antoine Désilets | Zendy; PierreLuc T. Boudreault | Zendy; Richard Leduc | Zendy; Éric Marsault | Zendy; Rafaël Najmanovich | Zendy

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

Author(s) -

Dominic Duchêne,

Éloïc Colombo,

Antoine Désilets,

PierreLuc T. Boudreault,

Richard Leduc,

Éric Marsault,

Rafaël Najmanovich

Publication year - 2014

Publication title -

journal of medicinal chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.01

H-Index - 261

eISSN - 1520-4804

pISSN - 0022-2623

DOI - 10.1021/jm5015633

Subject(s) - chemistry , selectivity , proteases , docking (animal) , peptidomimetic , enzyme , combinatorial chemistry , biochemistry , stereochemistry , catalysis , peptide , medicine , nursing

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.

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