Ontology highlight
ABSTRACT:
SUBMITTER: Limongelli V
PROVIDER: S-EPMC2851773 | biostudies-literature | 2010 Mar
REPOSITORIES: biostudies-literature
Limongelli Vittorio V Bonomi Massimiliano M Marinelli Luciana L Gervasio Francesco Luigi FL Cavalli Andrea A Novellino Ettore E Parrinello Michele M
Proceedings of the National Academy of Sciences of the United States of America 20100309 12
The widely used nonsteroidal anti-inflammatory drugs block the cyclooxygenase enzymes (COXs) and are clinically used for the treatment of inflammation, pain, and cancers. A selective inhibition of the different isoforms, particularly COX-2, is desirable, and consequently a deeper understanding of the molecular basis of selective inhibition is of great demand. Using an advanced computational technique we have simulated the full dissociation process of a highly potent and selective inhibitor, SC-5 ...[more]