Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/6704
Title: Mycobacterial carbonic anhydrase inhibition with phenolic acids and esters: kinetic and computational investigations
Authors: CAU, YLENIA
Mori, Mattia 
Supuran, Claudiu T
Botta, Maurizio 
Issue Date: 2016
Project: None 
Journal: ORGANIC & BIOMOLECULAR CHEMISTRY
Abstract: 
A series of phenolic acids and some of their esters, derivatives of caffeic, ferulic, and p-coumaric acid, was investigated for the inhibition of three β-carbonic anhydrases (CAs, EC 4.2.1.1) from the pathogenic bacterium Mycobacterium tuberculosis, Rv1248, Rv3588 and Rv3273 β-CAs. Some of these compounds were low micromolar inhibitors of the pathogenic enzymes and they did not show inhibitory activity against the human widespread cytosolic isoforms CA I and II. The binding mode of these inhibitors to two of the bacterial enzymes was investigated by computational approaches. We propose that the inhibitors anchor to the zinc-coordinated water molecule from the CA active site interfering with the nucleophilic attack of the zinc hydroxide on the substrate CO2. These compounds may be considered as interesting anti-mycobacterial lead compounds.
Description: 
205316
URI: http://hdl.handle.net/20.500.12779/6704
ISSN: 1477-0539
DOI: 10.1039/c6ob01477a
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