7QBH

Selenocarbamates as a novel prodrug-based approach towards Carbonic Anhydrase inhibition (hCA II)

This is a non-PDB format compatible entry.

Summary for 7QBH

• Entry DOI: 10.2210/pdb7qbh/pdb
• Descriptor: Carbonic anhydrase 2, ZINC ION, phenylmethaneselenol, ... (4 entities in total)
• Functional Keywords: carbonic anhydrase, inhibitor, selenol, selenocarbamate, prodrug, lyase
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 1
• Total formula weight: 29525.57

Authors

Angeli, A.,Ferraroni, M. (deposition date: 2021-11-19, release date: 2022-03-16, Last modification date: 2024-01-31)

Primary citation

Angeli, A.,Ferraroni, M.,Capperucci, A.,Tanini, D.,Costantino, G.,Supuran, C.T.
Selenocarbamates As a Prodrug-Based Approach to Carbonic Anhydrase Inhibition.
Chemmedchem, 17:e202200085-e202200085, 2022

PubMed Abstract: A study on the activity of selenocarbamates as a novel chemotype acting as carbonic anhydrase (CA, EC 4.2.1.1) inhibitors is reported. Undergoing CA-mediated hydrolysis, selenocarbamates release selenolates behaving as zinc binding groups and effectively inhibiting CAs. A series of selenocarbamates characterised by high molecular diversity and complexity have been studied against different human CA isoforms such as hCA I, II, IX and XII. Selenocarbamates behave as masked selenols with potential biological applications as prodrugs for CAs inhibition-based strategies. X-ray studies provided insights into the binding mode of this novel class of CA inhibitors.

PubMed: 35238480
DOI: 10.1002/cmdc.202200085

Experimental method

X-RAY DIFFRACTION (1.223 Å)