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ChemMedChem. 2018 Nov 20;13(22):2400-2407. doi: 10.1002/cmdc.201800548. Epub 2018 Oct 30.

Structure-Based Virtual Screening of LsrK Kinase Inhibitors to Target Quorum Sensing.

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School of Pharmacy, Faculty of Health Sciences, University of Eastern Finland, P.O. Box 1627, 70211, Kuopio, Finland.
Drug Research Program, Division of Pharmaceutical Biosciences, Faculty of Pharmacy, University of Helsinki, P.O. Box 56, 00014, Helsinki, Finland.
Institute of Biotechnology, University of Helsinki, P.O. Box 65, 00014, Helsinki, Finland.


In the era of increased antibiotic resistance, targeting enzymes involved in bacterial communication (quorum sensing) represents a new strategy to fight bacterial infections. LsrK is a kinase responsible for the phosphorylation of autoinducer-2, a signaling molecule involved in quorum sensing. Inhibiting LsrK would lead to quorum sensing inactivation and interfere with the pathogenesis. In this study, we built the first LsrK 3D model and performed virtual screening of a locally available database. Selected compounds were tested against LsrK, and the analogue search conducted based on the positive hits led to the identification of low-micromolar LsrK inhibitors. These results prove the utility of the model and provide the first class of LsrK inhibitors to be further optimized as antivirulence agents.


LsrK kinase; antibacterial agents; homology modeling; quorum sensing; virtual screening


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