Febrifugine derivative antimalarial activity: quantum mechanical predictors
Keywords:
Malaria, Febrifugine, Molecular Modeling, Electronic StructureAbstract
Plasmodium falciparum resistant strain development has encouraged the search for new antimalarial drugs. Febrifugine is a natural substance with high activity against P. falciparum presenting strong emetic property and liver toxicity, which prevent it from being used as a clinical drug. The search for analogues that could have a better clinical performance is a current topic. We aim to investigate the theoretical electronic structure by means of febrifugine derivative family semi-empirical molecular orbital calculations, seeking the electronic indexes that could help the design of new efficient derivatives. The theoretical results show there is a clustering in well-defined ranges of several electronic indexes of the most selective molecules. The model proposed for achieving high selectivity was tested with success.Downloads
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Published
2008-02-01
Issue
Section
Malaria
How to Cite
Autreto, P. A. da S., & Lavarda, F. C. (2008). Febrifugine derivative antimalarial activity: quantum mechanical predictors . Revista Do Instituto De Medicina Tropical De São Paulo, 50(1), 21-24. https://www.revistas.usp.br/rimtsp/article/view/31142