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Virtual screening-driven identification of human carbonic anhydrase inhibitors incorporating an original, new pharmacophore

Pala, Nicolino, Dallocchio, Roberto, Dessì, Alessandro, Brancale, Andrea, Carta, Fabrizio, Ihm, Simone, Maresca, Alfonso, Sechi, Mario and Supuran, Claudiu T. 2011. Virtual screening-driven identification of human carbonic anhydrase inhibitors incorporating an original, new pharmacophore. Biorganic and Medicinal Chemistry Letters 21 (8) , pp. 2515-2520. 10.1016/j.bmcl.2011.02.059

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Abstract

Combinated ligand- and pharmacophore-based virtual screening approaches were used to discover novel potential pharmacophores acting as carbonic anhydrase (CA, EC 4.2.1.1) inhibitors (CAIs). A free database of commercially available compounds was screened through drug-like filters using a four-point pharmacophore, and followed by docking calculation within the active site of an X-ray structure of isoform CA II. One compound, bearing a trifluoro-dihydroxy-propanone moiety, showed an interesting, selective inhibitory activity in low micromolar range against this isoform versus CA I. The chemical originality of this new pharmacophore can represent an important bioisosteric alternative to the sulfonamido-based functionalities, thus leading to the development of a new class of CAIs.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Pharmacy
Subjects: R Medicine > RS Pharmacy and materia medica
Uncontrolled Keywords: Human carbonic anhydrase; CA inhibitors; Virtual screening
Publisher: Elsevier
ISSN: 0960-894X
Last Modified: 04 Jun 2017 02:00
URI: http://orca-mwe.cf.ac.uk/id/eprint/7462

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