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Electrostatic and structural similarity of classical and non-classical lactam compounds

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dc.contributor.author Coll Parets, Miquel
dc.contributor.author Frau Munar, Juan
dc.contributor.author Vilanova Canet, Bartolomé
dc.contributor.author Donoso Pardo, Josefa Laurentina
dc.contributor.author Muñoz Izquierdo, Francisco
dc.date.accessioned 2018-11-22T12:50:42Z
dc.identifier.uri http://hdl.handle.net/11201/148585
dc.description.abstract [eng] Various electrostatic and structural parameters for a series of classical and non-classical β-lactams were determined and compared in order to ascertain whether some specific β-lactams possess antibacterial or β-lactamase inhibitory properties. The electrostatic parameters obtained, based on the Distributed Multipole Analysis (DMA) of highquality wavefunctions for the studied structures, suggest that some non-classical β-lactams effectively inhibit the action of β-lactamases. As shown in this work, such electrostatic parameters provide much more reliable information about the antibacterial and inhibitory properties of β-lactams than do structural parameters.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1023/A:1013123702720
dc.relation.ispartof Journal of Computer-Aided Molecular Design, 2001, vol. 15, p. 819-833
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Electrostatic and structural similarity of classical and non-classical lactam compounds
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-11-22T12:50:43Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1023/A:1013123702720


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