Abstract
In this study, we report a series of 3-nitrophenol ester derivatives as promising quorum-sensing (QS) inhibitors via Structure-based Virtual Screening and structural optimization. Spectroscopic and analytical data were used to validate all synthesized targets. All the compounds were assessed for in vitro LasR inhibition activity. 3-Nitrophenol ester 1b was identified as the most promising candidate, which showed potent LasR inhibition activity (IC50, 5.94 μg/ml), low cytotoxicity (CC50 > 1000 μg/ml) and no significantly bactericidal activity. Molecular docking study suggested that 1b with higher crash score value formed three intermolecular hydrogen bonds with the residues. In addition, 1b was proved to show significantly virulence inhibition against P. aeruginosa in vitro and in vivo. The whole transcriptome analysis of 1b also suggested that QS-related genes were inhibited. Taken together, compound 1b is a novel and promising QS inhibitor, which is worth for in-depth study.
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