Estudo computacional dos principais flavonoides obtidos de Chrysobalanus icaco L. contra NADPH-oxidase e avaliação in vitro da atividade antioxidante
DOI:
https://doi.org/10.33448/rsd-v11i6.28542Palavras-chave:
Chrysobalanus icaco; Flavonoides; Atividade antioxidante; Estudo in silico.Resumo
A geração de radicais livres é um evento fisiológico resultante principalmente do processo de respiração celular e a superativação da NOX leva a um excesso de produção de EROs que está associado ao estresse oxidativo. Chrysobalanus icaco, uma planta medicinal pertencente à família Chrysobalanaceae, possui uma grande quantidade de polifenóis, incluindo ácidos fenólicos e flavonóides. Por isso, este trabalho teve como objetivo avaliar o potencial antioxidante do extrato hidroalcoólico das folhas de Chrysobalanus icaco (HECi) e o potencial inibitório de seus principais flavonoides frente à NOX. As previsões in silico de absorção, distribuição, metabolismo, excreção e toxicidade (ADMET), druglikeness e docagem molecular com a enzima NOX (código PDB 2CDU) também foram realizadas para explicar os resultados experimentais. A triagem fitoquímica do HECi mostrou a presença de fenois e flavonoides. O HECi apresentou excelente atividade antioxidante (IC50 = 8,1 μg/mL), provavelmente devido à sua rica constituição fenólica (220,11 ± 0,4 mg GAE/g) e de flavonoides (110,98 ± 0,37 mg QE/g). A previsão ADMET indicou que a miricetina e a quercetina apresentaram os melhores parâmetros farmacocinéticos. Os resultados de docagem molecular mostraram que a miricetina e especialmente a quercetina ligaram-se fortemente à NOX (ΔG = –8,1 kcal/mol e ΔG = –8,3 kcal/mol, respectivamente). As análises dos orbitais de fronteira (HOMO e LUMO) sugeriram que a quercetina tem melhores propriedades antioxidantes do que a miricetina. Nossos resultados demonstram pela primeira vez a ação in silico da quercetina contra a NOX, bem como reiteram o potencial antioxidante de C. icaco.
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