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Estudo teórico do mecanismo redox de derivados quinolínicos na atividade antimalárica
(Universidade Federal do Pará, 2010) SCALERCIO, Sarah Raphaella Rocha de Azevedo; BORGES, Rosivaldo dos Santos; http://lattes.cnpq.br/4783661132100859
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.