Malaria is a serious public health problem worldwide, causing socioeconomic deficits
and contributing to subdevelopment in affected countries. In this context is important
to study electronic properties, quinoline derivatives antioxidant potential and
antimalarial activity relationship to design effective antimalariais prototypes. In this
dissertation are used molecular modeling methods to study antioxidant and
antimalarial structure-activity relationships selecting moieties and eletronic and
conformacional parameters to improve farmacological activity and decrease
derivatives toxicity. The HOMO and PI values analysis indicates that imino-tautomer
is, probably, better antioxidant than amino-tautomer. It also observed that tautomers
equilibrium is favored to amino-quinoline in the gas phase, and in water and
chloroform using PCM method, with energy barriers values to 10.78 Kcal/mol, 21.65
Kcal/mol and 22.04 Kcal/mol, respectively. Then, may be noted that in quinoline
analogues derivatives the electron-donor groups decrease the ionization potential, as
exemple of the amino group at 8-position replaced by an alkylamine group. In 4- 8-
amino-quinoline derivatives association observed that presence of quinoline moiety
second nitrogen decrease its antioxidant activity, except in the 5-position,
representing the most prominent group in the reduction of ionization potential and
probably high antioxidant activity.
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