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Topological pattern for the search of new active drugs against methicillin resistant "Staphylococcus aureus"


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Título : Topological pattern for the search of new active drugs against methicillin resistant "Staphylococcus aureus"
Autor : Bueso Bordils, José Ignacio
Pérez Gracia, María Teresa.
Suay García, Beatriz
Duart Duart, María José
Martín Algarra, Rafael Vicente
Lahuerta Zamora, Luis
Antón Fos, Gerardo Manuel
Alemán López, Pedro
Materias: Bioquímica clínicaClinical BiochemistryQuímica farmacéuticaPharmaceutical chemistryQuinolonasQuinolone antibacterial agentsMedicamentos sintéticosSynthetic drugsAnálisis discriminanteDiscriminant analysisEstafilococosStaphylococcus
Editorial : Elsevier
Citación : Bueso-Bordils, J.I., Perez-Gracia, M.T., Suay-Garcia, B., Duart, M.J., Martin Algarra, R.V., Lahuerta Zamora, L., Anton-Fos, G.M. & Aleman Lopez, P.A. (2017). Topological pattern for the search of new active drugs against methicillin resistant "Staphylococcus aureus". European Journal of Medicinal Chemistry, vol. 138, pp. 807–815 (29 sep.). DOI: https://doi.org/10.1016/j.ejmech.2017.07.010
Resumen : Molecular topology was used to develop a mathematical model capable of classifying compounds according to antimicrobial activity against methicillin resistant Staphylococcus aureus (MRSA). Topological indices were used as structural descriptors and their relation to antimicrobial activity was determined by using linear discriminant analysis. This topological model establishes new structure activity relationships which show that the presence of cyclopropyl, chlorine and ramification pairs at a distance of two bonds favor this activity, while the presence of tertiary amines decreases it. This model was applied to a combinatorial library of a thousand and one 6-fluoroquinolones, from which 117 theoretical active molecules were obtained. The compound 10 and five new quinolones were tested against MRSA. They all showed some activity against MRSA, although compounds 6, 8 and 9 showed anti-MRSA activity similar to ciprofloxacin. This model was also applied to 263 theoretical antibacterial agents described by us in a previous work, from which 34 were predicted as theoretically active. Anti-MRSA activity was found bibliographically in 9 of them (ensuring at least 26% of success), and from the rest, 3 compounds were randomly chosen and tested, finding mitomycin C to be more active than ciprofloxacin. The results demonstrate the utility of the molecular topology approaches for identifying new drugs active against MRSA.
Descripción : Este recurso no está disponible en acceso abierto por política de la editorial.
URI : http://hdl.handle.net/10637/15437
Derechos: http://creativecommons.org/licenses/by-nc-nd/4.0/deed.es
ISSN : 0223-5234
Fecha de publicación : 29-sep-2017
Centro : Universidad Cardenal Herrera-CEU
Aparece en las colecciones: Dpto. Farmacia





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