Computational analysis of protein–ligand interactions involving compounds from Acmella oleracea (L.) R.K. Jansen with antitumor relevance
DOI:
https://doi.org/10.47236/2594-7036.2026.v10.2016Keywords:
Acmella oleracea, ADMET, Carcinogenesis, In silico screening, Molecular docking, Natural productsAbstract
Natural compound prospection has emerged as a promising strategy for the development of new bioactive agents with potential antitumor applications. In this context, the present study aimed to evaluate, through in silico approaches, the potential of metabolites derived from Acmella oleracea against molecular targets associated with carcinogenesis. A total of 18 compounds from the species were selected and subjected to molecular docking studies using AutoDock Vina against three relevant proteins: PMS2 (1H7U), PI3Kβ (4AJW and 4BFR), and COX-2 (3LN1). Protocol validation was performed by redocking, yielding RMSD values consistent with those reported in the literature. The results indicated that phenolic and glycosylated flavonoid compounds showed the best docking performance, with ligand 2 standing out by exhibiting the lowest estimated binding energy values and favorable interaction patterns across the evaluated targets. Additionally, predictive pharmacokinetic and toxicological (ADMET) assessment revealed that ligand 4 showed the most balanced profile in terms of bioavailability, permeability, and predicted safety. Overall, the findings suggest that the evaluated compounds exhibit relevant in silico potential for interaction with cancer-related targets, with ligand 2 appearing promising from a molecular recognition perspective and ligand 4 from a pharmacokinetic standpoint. These results reinforce the importance of integrated approaches in the prioritization of bioactive candidates and highlight the need for further experimental validation.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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