Estudo computacional do ácido quinolina-4-carboxílico e aplicação
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Efectuámos estudos de docagem molecular, ADME-Tox, dinâmica molecular e farmacóforo. A atividade biológica e o estudo de docagem molecular foram correlacionados para as moléculas potentes.
Este estudo sugeriu o local de ligação ativo dos análogos para obter o melhor mecanismo no lado in silico. Em seguida, a molécula 8g, a mais ativa, foi submetida ao estudo de dinâmica molecular.
Este artigo concluiu que os análogos 8d, 8g e 8k representam uma pista promissora para o novo desenvolvimento de uma terapêutica antimalárica. .
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