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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Altres documents de l'autoria: Moles Tena, Pamela; Oliva, Mónica; Sánchez González, Ángel; Safont Villarreal, Vicent Sixte
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http://dx.doi.org/10.1021/jp910207z |
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A Topological Study of the Decomposition of 6,7,8-Trioxabicyclo[3.2.2]nonane Induced by Fe(II): Modeling the Artemisinin Reaction with HemeData de publicació
2010Editor
American Chemical SocietyISSN
1520-6106Tipus de document
info:eu-repo/semantics/articleVersió de l'editorial
http://pubs.acs.org/doi/abs/10.1021/jp910207zVersió
info:eu-repo/semantics/publishedVersionParaules clau / Matèries
Resum
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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