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Benzodioxane-benzamides as antibacterial agents: computational and SAR studies to evaluate the influence of the 7-substitution in FtsZ interaction

AuthorsStraniero, Valentina; Sebastián-Pérez, Víctor; Hrast, Martina; Zanotto, Carlo; Casiraghi, Andrea; Suigo, Lorenzo; Zdovc, Irena; Radaelli, Antonia; de Giuli-Morghen, Carlo; Valoti, Ermanno
FtsZ inhibition
Mutated E. coli
Cavity detection
Molecular modelling
Issue Date21-Nov-2019
PublisherJohn Wiley & Sons
CitationChemMedChem (2019)
AbstractFtsZ is a crucial prokaryotic protein involved in bacterial cell replication. It recently arose as a promising target in the search for antimicrobial agents able to fight antimicrobial resistance. In this work, going on with our structure-activity relationship (SAR) study, we developed variously 7-substituted 1,4-benzodioxane compounds, linked to the 2,6-difluorobenzamide by a methylenoxy bridge. Compounds exhibit promising antibacterial activities not only against multidrug-resistant Staphylococcus aureus, but also on mutated Escherichia coli strains, thus enlarging their spectrum of action toward Gram-negative bacteria as well. Computational studies elucidated, through a validated FtsZ binding protocol, the structural features of new promising derivatives as FtsZ inhibitors.
Description16 p.-7 fig.-4 tab.
Publisher version (URL)https://doi.org/10.1002/cmdc.201900537
Appears in Collections:(CIB) Artículos
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