dc.contributor.authorSkovstrup, Søren
dc.contributor.authorLe Quement, Sebastian Thordal
dc.contributor.authorHansen, Thomas
dc.contributor.authorJakobsen, Tim Holm
dc.contributor.authorHarmsen, Morten
dc.contributor.authorTolker-Nielsen, Tim
dc.contributor.authorNielsen, Thomas E.
dc.contributor.authorGivskov, Michael
dc.contributor.authorTaboureau, Olivier
dc.date.accessioned2014-06-16T03:31:22Z
dc.date.available2014-06-16T03:31:22Z
dc.date.copyright2013en_US
dc.date.issued2013
dc.identifier.citationSkovstrup, S., Le Quement, S. T., Hansen, T., Jakobsen, T. H., Harmsen, M., Tolker-Nielsen, T., et al. (2013). Identification of LasR Ligands through a Virtual Screening Approach. ChemMedChem, 8(1), 157-163.en_US
dc.identifier.issn1860-7179en_US
dc.identifier.urihttp://hdl.handle.net/10220/19785
dc.description.abstractWith the widespread occurrence of bacterial resistance to antibiotics, the development of new strategies beyond conventional treatments is a pursuit taken by public health institutions worldwide. LasR, a transcription factor that controls quorum sensing in Pseudomonas aeruginosa, has emerged as an attractive therapeutic target for the next generation of antimicrobial agents. In the present study, a virtual screening workflow combining pharmacophore- and structure-based approaches was used to identify new LasR ligands. Five novel inducers and three inhibitors of LasR activity were validated experimentally by use of a cell-based assay. Interestingly, these compounds are molecularly distinct from the native signal molecule, N-3-oxododecanoyl-L-homoserine lactone (OHN), and may serve as lead structures for the design of new drugs. The binding modes of these compounds to the OHN binding site in LasR were predicted and used to identify the key interactions that contribute to the induction and inhibition of LasR activity.en_US
dc.language.isoenen_US
dc.relation.ispartofseriesChemMedChemen_US
dc.rights© 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.en_US
dc.subjectDRNTU::Science::Medicine::Biomedical engineering
dc.titleIdentification of LasR ligands through a virtual screening approachen_US
dc.typeJournal Article
dc.identifier.doihttp://dx.doi.org/10.1002/cmdc.201200434


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