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dc.contributor.authorRahman, S.S.
dc.contributor.authorSimovic, I.
dc.contributor.authorGibbons, S.
dc.contributor.authorZloh, Mire
dc.date.accessioned2013-04-24T13:50:03Z
dc.date.available2013-04-24T13:50:03Z
dc.date.issued2011-11-01
dc.identifier.citationRahman , S S , Simovic , I , Gibbons , S & Zloh , M 2011 , ' In silico screening for antibiotic escort molecules to overcome efflux ' , Journal of Molecular Modeling , vol. 17 , no. 11 , pp. 2863-2872 . https://doi.org/10.1007/s00894-011-0978-7
dc.identifier.issn1610-2940
dc.identifier.otherPURE: 1447710
dc.identifier.otherPURE UUID: aaf217ed-6051-4059-a1ad-5b6cb2ea2234
dc.identifier.otherScopus: 80255127409
dc.identifier.urihttp://hdl.handle.net/2299/10491
dc.descriptionMEDLINE® is the source for the MeSH terms of this document.
dc.description.abstractResistance to antibiotics is a growing problem worldwide and occurs in part due to the overexpression of efflux pumps responsible for the removal of antibiotics from bacterial cells. The current study examines complex formation between efflux pump substrates and escort molecules as a criterion for an in silico screening method for molecules that are able to potentiate antibiotic activities. Initially, the SUPERDRUG database was queried to select molecules that were similar to known multidrug resistance (MDR) modulators. Molecular interaction fields generated by GRID and the docking module GLUE were used to calculate the interaction energies between the selected molecules and the antibiotic norfloxacin. Ten compounds forming the most stable complexes with favourable changes to the norfloxacin molecular properties were tested for their potentiation ability by efflux pump modulation assays. Encouragingly, two molecules were proven to act as efflux pump modulators, and hence provide evidence that complex formation between a substrate and a drug can be used for in silico screening for novel escort molecules.en
dc.format.extent10
dc.language.isoeng
dc.relation.ispartofJournal of Molecular Modeling
dc.titleIn silico screening for antibiotic escort molecules to overcome effluxen
dc.contributor.institutionSchool of Life and Medical Sciences
dc.contributor.institutionHealth & Human Sciences Research Institute
dc.contributor.institutionDepartment of Pharmacy
dc.contributor.institutionMedicinal and Analytical Chemistry
dc.description.statusPeer reviewed
dc.identifier.urlhttp://www.scopus.com/inward/record.url?scp=80255127409&partnerID=8YFLogxK
dc.relation.schoolSchool of Life and Medical Sciences
dcterms.dateAccepted2011-11-01
rioxxterms.versionofrecordhttps://doi.org/10.1007/s00894-011-0978-7
rioxxterms.typeJournal Article/Review
herts.preservation.rarelyaccessedtrue


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