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Diterpenos de Núcleo Kaurano como Inhibidores de la PTR1 de Leishmania: un Estudio In-Silico

dc.creatorOrduz Díaz, Luisa
dc.creatorBernal, Freddy
dc.creatorCoy Barrera, Ericsson
dc.date2013-06-10
dc.date.accessioned2021-03-09T17:33:39Z
dc.date.available2021-03-09T17:33:39Z
dc.identifierhttps://revistas.unimilitar.edu.co/index.php/rfcb/article/view/362
dc.identifier10.18359/rfcb.362
dc.identifier.urihttp://hdl.handle.net/10654/37455
dc.descriptionPteridine reductase-1 (PTR1) is one of enzymes discovered as being responsible for the reduced susceptibility to antifolates (eg, metotrexato) of trypanosomic parasites, which has become a chemotherapeutic target. Therefore, thirteen known kaurane-related diterpenes were evaluated in silico against PTR1 by molecular docking and pharmacophore modeling. The molecular docking exhibited clear polar interactions with some active site residues of PTR1, which was primarily dependent on the presence of a carboxyl group at C19. These results were supported by the pharmacophore modeling, indicating that kauren-19-oic acids possess significant structural features for inhibition of PTR1, which is an excellent starting point for future studies of structural optimization of this kind of compounds.en-US
dc.descriptionLa pteridina reductasa-1 (PTR1) ha sido descubierta como la responsable de la reducción de la susceptibilidad a antifolatos (e.g., metotrexato) de parásitos tripanosómicos, lo cual la ha convertido en un objetivo quimioterapeútico. Por esta razón, trece diterpenos conocidos, de núcleo kaurano, fueron evaluados in silico contra la PTR1, mediante docking molecular y modelamiento farmacofórico. El docking molecular mostró claras interacciones polares con algunos residuos del sitio activo de la PTR1, que dependieron principalmente de la presencia de un grupo carboxilo en C19. Estos resultados fueron corroborados por el mapeo de interacciones residuales, indicando que los ácidos kauren-19-oicos poseen las características estructurales importantes para una inhibición de la PTR1, lo cual es un excelente punto de partida para futuros estudios de optimización estructural de este tipo de compuestos.es-ES
dc.formatapplication/pdf
dc.languagespa
dc.publisherUniversidad Militar Nueva Granadaes-ES
dc.relationhttps://revistas.unimilitar.edu.co/index.php/rfcb/article/view/362/153
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dc.rightsDerechos de autor 2015 Revista Facultad de Ciencias Básicases-ES
dc.rightshttps://creativecommons.org/licenses/by-nc-nd/4.0es-ES
dc.sourceRevista Facultad de Ciencias Básicas; Vol. 9 No. 1 (2013); 142-153en-US
dc.sourceRevista Facultad de Ciencias Básicas; Vol. 9 Núm. 1 (2013); 142-153es-ES
dc.source2500-5316
dc.source1900-4699
dc.subjectDiterpenesen-US
dc.subjectkauraneen-US
dc.subjectin-silicoen-US
dc.subjectmolecular dockingen-US
dc.subjectDiterpenoses-ES
dc.subjectkauranoes-ES
dc.subjectin-silicoes-ES
dc.subjectdocking moleculares-ES
dc.titleKaurane-Related Diterpenes as Leishmania Pteridine Redutase Inhibitors: an In-Silico Studyen-US
dc.titleDiterpenos de Núcleo Kaurano como Inhibidores de la PTR1 de Leishmania: un Estudio In-Silicoes-ES
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion


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