Febrifugine derivative antimalarial activity: quantum mechanical predictors

Revista do Instituto de Medicina Tropical de São Paulo

Pedro Alves Da Silva Autreto²  Francisco Carlos Lavarda¹ 

[1] ,Universidade Estadual de Campinas Instituto de Física Gleb Wataghin Campinas SP ,Brasil

关键词: Malaria;    Febrifugine;    Molecular Modeling;    Electronic Structure;   

DOI  :  10.1590/S0036-46652008000100005

来源: SciELO

【 摘 要 】

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.

【 授权许可】

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