Análise computacional de interações proteína–ligante envolvendo compostos de Acmella oleracea (L.) R.K. Jansen com relevância antitumoral
DOI:
https://doi.org/10.47236/2594-7036.2026.v10.2016Palavras-chave:
Acmella oleracea, ADMET, Carcinogênese, Docking molecular, Produtos naturais, Triagem in silicoResumo
A prospecção de compostos naturais com potencial antitumoral tem se destacado como uma estratégia promissora no desenvolvimento de novos agentes bioativos. Nesse contexto, o presente estudo teve como objetivo avaliar, por meio de abordagens in silico, o potencial de metabólitos derivados de Acmella oleracea frente a alvos moleculares associados à carcinogênese. Foram selecionados 18 compostos da espécie, submetidos a estudos de docking molecular utilizando o software AutoDock Vina contra três proteínas relevantes: PMS2 (1H7U), PI3Kβ (4AJW e 4BFR) e COX-2 (3LN1). A validação do protocolo foi realizada por redocking, apresentando valores de RMSD compatíveis com a literatura. Os resultados indicaram que compostos fenólicos e flavonoídicos glicosilados apresentaram melhor desempenho nos cálculos de ancoragem, destacando-se o ligante 2, que exibiu os menores valores de energia estimada de ligação e padrões interacionais favoráveis nos diferentes alvos. Adicionalmente, a avaliação preditiva de propriedades farmacocinéticas e toxicológicas (ADMET) revelou que o ligante 4 apresentou o perfil mais equilibrado em termos de biodisponibilidade, permeabilidade e segurança preditiva. De forma integrada, os resultados sugerem que os compostos avaliados apresentam potencial in silico relevante para interação com alvos associados ao câncer, sendo o ligante 2 promissor sob a perspectiva de reconhecimento molecular e o ligante 4, sob a ótica farmacocinética. Esses achados reforçam a importância de abordagens integradas na priorização de candidatos bioativos e indicam a necessidade de validação experimental complementar.Downloads
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Copyright (c) 2026 Vitória Ramos de Moura Santos, Tiago dos Reis Almeida Almeida, Luana Priscilla Rodrigues Macedo, Ana Lívia Ferreira dos Santos
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