Alpha-carbonic anhydrase (CA, EC 126.96.36.199) has been known to exist in at least 15 different isoforms in mammals, where these zinc-containing metalloenzymes play crucial physiological roles. They are very efficient catalysts for the reversible hydration of carbon dioxide to bicarbonate. The alpha-CAs possess a high versatility, being able to catalyze different other hydrolytic processes. Because these ubiquitous zinc enzymes are found in so many tissues and so many isoforms, they provide a valuable target for the inhibitor design. Some carbonic anhydrase inhibitors are used in clinics as antiglaucoma drugs, others are being developed as antitumor agents and diagnostic tools for tumors, antiobesity agents, anticonvulsants, and antimicrobials/antifungals (inhibitor compounds targeting CAs from pathogenic organisms, such as Helicobacter pylori, Mycobacterium tuberculosis, Plasmodium falciparum, Candida albicans, etc.) .
Our Carbonic Anhydrase Targeted Library has been designed with receptor-based virtual screening to offer 3,200 drug-like screening compoundstargeting five different isoforms of human carbonic anhydrase: I, II, XII, XIII, and XIV.
The compound selection can be customized based on your requirements, cherry picking is available.
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Molecular docking of each compound from the Life Chemicals HTS Compound Collection into the CA active site was performed. The virtual screening has employed five different CA crystal structures, one per each isoform. The docking constraints included mandatory coordination of a Zn2+ atom by each docked compound. More than 3,200 best-scored and Ro5-compliant molecules that are potential carbonic anhydrase inhibitors have been selected to comprise this Screening Library. PAINS, molecules with bad and toxic groups have been excluded, using in-house MedChem filters.
Fig. 1. Compound F3319-0758 in human carbonic anhydrase XIV active site with other examples of potential CA inhibitors (on the right). The complex has been obtained with molecular docking.
- Supuran CT. Carbonic anhydrases as drug targets - an overview. Curr Top Med Chem. 2007;7(9):825-33.