QSAR study of beta-lactam antibiotic efflux by the bacterial multidrug resistance pump AcrB

dc.creatorFerreira, MMC
dc.creatorKiralj, R
dc.date2004
dc.dateMAY
dc.date2014-07-30T14:18:47Z
dc.date2015-11-26T16:40:49Z
dc.date2014-07-30T14:18:47Z
dc.date2015-11-26T16:40:49Z
dc.date.accessioned2018-03-28T23:24:52Z
dc.date.available2018-03-28T23:24:52Z
dc.identifierJournal Of Chemometrics. John Wiley & Sons Ltd, v. 18, n. 5, n. 242, n. 252, 2004.
dc.identifier0886-9383
dc.identifierWOS:000223831200003
dc.identifier10.1002/cem.867
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/58517
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/58517
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1272734
dc.descriptionAcrAB-TolC is the most important efflux pump system of Gram-negative bacteria, responsible for their resistance to lipophilic and amphilic drugs. In this work, HCA-PCA studies were performed to investigate the relationship between efflux activities (negative logarithm of minial inhibitor concentration, pMIC) of three strains of S. thypimurium with respect to beta-lactams, and to analyze the relationship between lipophilicity parameters calculated by different methods. The analyses demonstrate that pMICs strongly depend on properties of both bacterial strains and drug molecules, and that lipophilicity parameters do not necessarily contain the same information about the drugs. QSAR studies have shown that the calculated lipophilicities, in some cases, are non linearly related to the pMICs originated by active AcrAB-TolC bacterial pumps, due to the existence of beta-lactams with nitrogen- and sulfur-rich substituents. Among the most important beta-lactam molecular properties quantitatively related to pMICs are lipophilicity and electronic and hydrogen-bonding properties. Parameters describing these properties were included in the QSAR study to obtain parsimonius regression models for MICs. beta-Lactams were classified as good, moderately good and poor AcrAB-TolC substrates. Their stereoelectronic molecular properties, especially the Y-component of the molecular dipole moment and hydrogen binding properties, reflected this classification. Copyright (C) 2004 John Wiley Sons, Ltd.
dc.description18
dc.description5
dc.description242
dc.description252
dc.languageen
dc.publisherJohn Wiley & Sons Ltd
dc.publisherChichester
dc.publisherInglaterra
dc.relationJournal Of Chemometrics
dc.relationJ. Chemometr.
dc.rightsfechado
dc.rightshttp://olabout.wiley.com/WileyCDA/Section/id-406071.html
dc.sourceWeb of Science
dc.subjectAcrB multidrug resistance efflux pump
dc.subjectbeta-lactam antibiotics
dc.subjectQSAR
dc.subjectPLS
dc.subjectOrganic-solvent Tolerance
dc.subjectHiv-1 Protease Inhibitors
dc.subjectGram-negative Bacteria
dc.subjectEscherichia-coli
dc.subjectMolecular Descriptors
dc.subjectAntimalarial Activity
dc.subjectCrystal-structure
dc.subjectAnalog Compounds
dc.subjectActive Efflux
dc.subjectA-priori
dc.titleQSAR study of beta-lactam antibiotic efflux by the bacterial multidrug resistance pump AcrB
dc.typeArtículos de revistas


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