A Topological Study of the Decomposition of 6,7,8-Trioxabicyclo[3.2.2]nonane Induced by Fe(II): Modeling the Artemisinin Reaction with Heme
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Otros documentos de la autoría: Moles Tena, Pamela; Oliva, Mónica; Sánchez González, Ángel; Safont Villarreal, Vicent Sixte
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Mostrar el registro completo del ítemcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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http://dx.doi.org/10.1021/jp910207z |
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Título
A Topological Study of the Decomposition of 6,7,8-Trioxabicyclo[3.2.2]nonane Induced by Fe(II): Modeling the Artemisinin Reaction with HemeFecha de publicación
2010Editor
American Chemical SocietyISSN
1520-6106Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
http://pubs.acs.org/doi/abs/10.1021/jp910207zVersión
info:eu-repo/semantics/publishedVersionPalabras clave / Materias
Resumen
We report a theoretical study on the electronic and topological aspects of the reaction of dihydrated Fe(OH)2 with 6,7,8-trioxabicyclo[3.2.2]nonane, as a model for the reaction of heme with artemisinin. A comparison ... [+]
We report a theoretical study on the electronic and topological aspects of the reaction of dihydrated Fe(OH)2 with 6,7,8-trioxabicyclo[3.2.2]nonane, as a model for the reaction of heme with artemisinin. A comparison is made with the reaction of dihydrated ferrous hydroxide with O2, as a model for the heme interaction with oxygen. We found that dihydrated Fe(OH)2 reacts more efficiently with the artemisinin model than with O2. This result suggests that artemisinin instead of molecular oxygen would interact with heme, disrupting its detoxification process by avoiding the initial heme to hemin oxidation, and killing in this way the malaria parasite. The ELF and AIM theories provide support for such a conclusion, which further clarifies our understanding on how artemisinin acts as an antimalarial agent. [-]
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Copyright © 2009 American Chemical Society
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