The binding mode of aromatic sulphonamides and clinically licenced drugs to the three carbonic anhydrase (CA, EC 4.2.1.1) isoforms from the human pathogen was here thouroghly characterised by a joint docking and molecular dynamics protocol. In fact, VchCA, VchCAβ, and VchCAγ are crucial in the pathogen life cycle and growth and represent innovative targets to fight proliferation overcoming the spreading chemoresistance to the available drugs. A set of 40 sulphonamides/sulfamates VchCAs inhibitors was studied using the proteins homology built 3 D models unveiling the key and stable interactions responsible for a potent CA inhibition. This study has the aim to offer insights and guidelines for the future rational design of potent and selective inhibitors targeting CA isoforms from or other human pathogens.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7822066 | PMC |
| http://dx.doi.org/10.1080/14756366.2020.1862102 | DOI Listing |
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