Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 25, Issue 5, Pages 1188-1192Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201805039
Keywords
carbonic anhydrase; inhibition; metallo-enzymes; MM-GBSA; phosphonamidate; QPLD; zinc-binder
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Funding
- Ente Cassa di Risparmio di Firenze, Italy [ECR 2016.0774]
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The first zinc-binding group (ZBG) to have been identified as inhibitor of the metallo-enzymes carbonic anhydrases (CA, EC 4.2.1.1) was the sulfonamide. From then on several classes of zinc-binders have been described. This work reports the benzenephosponamidates as a new chiral aromatic sulfonamide-mimic ZBG able to meet the requirements for effectively binding the enzyme active site. Several low micromolar CA I, II, VII, IX inhibitors were thus detected. Kinetic studies, QM-polarized ligand docking, and MM-GBSA in silico methods were used to characterize this newly identified CA inhibitor chemotype.
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