Please use this identifier to cite or link to this item: http://hdl.handle.net/10637/15439
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dc.contributor.otherUCH. Departamento de Farmacia-
dc.contributor.otherUCH. Instituto de Ciencias Biomédicas (CEU-ICB)-
dc.creatorBueso Bordils, José Ignacio-
dc.creatorAlemán López, Pedro-
dc.creatorLahuerta Zamora, Luis-
dc.creatorMartín Algarra, Rafael Vicente-
dc.creatorDuart Duart, María José-
dc.creatorAntón Fos, Gerardo Manuel-
dc.date.accessioned2024-02-09T17:52:13Z-
dc.date.available2024-02-09T17:52:13Z-
dc.date.issued2015-
dc.identifier.citationBueso-Bordils, J.I., Aleman, P.A., Zamora, L.L., Martin-Algarra, R., Duart, M.J. & Antón-Fos, G.M. (2015). Topological model for the search of new antibacterial drugs: 158 theoretical candidates. Current Computer-Aided Drug Design, vol. 11, i. 4, pp. 336–345. DOI: https://doi.org/10.2174/1573409912666151126214242es_ES
dc.identifier.issn1573-4099-
dc.identifier.issn1875-6697 (Electrónico)-
dc.identifier.urihttp://hdl.handle.net/10637/15439-
dc.descriptionEste recurso no está disponible en acceso abierto por política de la editorial.-
dc.description.abstractIn this paper, molecular topology was used to develop a mathematical model capable of classifying compounds according to their antibacterial activity. Topological indices were used as structural descriptors and their relation to antibacterial activity was determined by applying linear discriminant analysis (LDA) on a group of quinolones, widely used nowadays because of their broad spectrum of activity, well tolerance profile and advantageous pharmacokinetic properties. The topological model of activity obtained included two discriminant functions, selected by a combination of various statistical paremeters such as Fisher-Snedecor F and Wilk's lambda, and allows the reliable prediction of antibacterial activity in any organic compound. After a virtual pharmacological screening on a library of 6375 compounds, the model has selected 263 as active compounds, from which 40% have proven antibacterial activity. The results obtained clearly reveal the high efficiency of molecular topology for the prediction of pharmacological activities. These models are very helpful in the discovery of new applications of natural and synthetic molecules with different chemical or biological properties. Therefore, we finally present 158 strong candidates to be developed as novel antibacterials.es_ES
dc.language.isoenes_ES
dc.publisherBentham Sciencees_ES
dc.relationUCH. Financiación Universidad-
dc.relationEste artículo de investigación ha sido financiado por la Universidad CEU Cardenal Herrera a través de su Instituto de Ciencias Biomédicas.-
dc.relation.ispartofCurrent Computer-Aided Drug Design, vol. 11, i. 4-
dc.rightshttp://creativecommons.org/licenses/by-nc-nd/4.0/deed.es-
dc.subjectAnálisis discriminantees_ES
dc.subjectDiscriminant analysises_ES
dc.subjectBactericidases_ES
dc.subjectGermicideses_ES
dc.subjectQuinolonases_ES
dc.subjectQuinolone antibacterial agentses_ES
dc.subjectQuímica farmacéuticaes_ES
dc.subjectPharmaceutical chemistryes_ES
dc.subjectDiseño por ordenadores_ES
dc.subjectComputer-aided designes_ES
dc.subjectEnfermedad transmisiblees_ES
dc.subjectInfectious diseaseses_ES
dc.subjectTratamiento médicoes_ES
dc.subjectMedical treatmentes_ES
dc.subjectAntibióticos-
dc.subjectAntibiotics-
dc.titleTopological model for the search of new antibacterial drugs: 158 theoretical candidateses_ES
dc.typeArtículoes_ES
dc.identifier.doihttps://doi.org/10.2174/1573409912666151126214242-
dc.centroUniversidad Cardenal Herrera-CEU-
Appears in Collections:Dpto. Farmacia




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