Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity

Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity

Recent studies identified the benzoxaborole moiety as a new zinc-binding group able to interact with carbonic anhydrase (CA) active site. Here, we report a structural analysis of benzoxaboroles containing urea/thiourea groups, showing that these molecules are very versatile since they can bind the e...

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Bibliographic Details
Main Authors: Emma Langella, Vincenzo Alterio, Katia D’Ambrosio, Roberta Cadoni, Jean-Yves Winum, Claudiu T. Supuran, Simona Maria Monti, Giuseppina De Simone, Anna Di Fiore
Format: Article
Language:English
Published: Taylor & Francis Group 2019-01-01
Series:Journal of Enzyme Inhibition and Medicinal Chemistry
Subjects:
carbonic anhydrase inhibitors
benzoxaborole derivatives
x-ray crystallography
binding free energy calculations
structure-based drug design
Online Access:http://dx.doi.org/10.1080/14756366.2019.1653291

Internet

http://dx.doi.org/10.1080/14756366.2019.1653291

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