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Topological model for the search of new antibacterial drugs: 158 theoretical candidates


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Título : Topological model for the search of new antibacterial drugs: 158 theoretical candidates
Autor : Bueso Bordils, José Ignacio
Alemán López, Pedro
Lahuerta Zamora, Luis
Martín Algarra, Rafael Vicente
Duart Duart, María José
Antón Fos, Gerardo Manuel
Materias: Análisis discriminanteDiscriminant analysisBactericidasGermicidesQuinolonasQuinolone antibacterial agentsQuímica farmacéuticaPharmaceutical chemistryDiseño por ordenadorComputer-aided designEnfermedad transmisibleInfectious diseasesTratamiento médicoMedical treatmentAntibióticosAntibiotics
Editorial : Bentham Science
Citación : Bueso-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/10.2174/1573409912666151126214242
Resumen : In 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.
Descripción : Este recurso no está disponible en acceso abierto por política de la editorial.
URI : http://hdl.handle.net/10637/15439
Derechos: http://creativecommons.org/licenses/by-nc-nd/4.0/deed.es
ISSN : 1573-4099
1875-6697 (Electrónico)
Fecha de publicación : 2015
Centro : Universidad Cardenal Herrera-CEU
Aparece en las colecciones: Dpto. Farmacia





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