Análise computacional de interações proteína–ligante envolvendo compostos de Acmella oleracea (L.) R.K. Jansen com relevância antitumoral

Vitória Ramos de Moura Santos; Tiago dos Reis Almeida Almeida; Luana Priscilla Rodrigues Macedo; Ana Lívia Ferreira dos Santos

doi:10.47236/2594-7036.2026.v10.2016

Authors

Vitória Ramos de Moura Santos Federal Institute of Tocantins https://orcid.org/0009-0009-9295-9465
Tiago dos Reis Almeida Almeida Federal Institute of Tocantins https://orcid.org/0000-0001-6927-4016
Luana Priscilla Rodrigues Macedo Federal Institute of Tocantins https://orcid.org/0009-0009-6383-5842
Ana Lívia Ferreira dos Santos Federal Institute of Tocantins https://orcid.org/0009-0007-7519-4638

DOI:

https://doi.org/10.47236/2594-7036.2026.v10.2016

Keywords:

Acmella oleracea, ADMET, Carcinogenesis, In silico screening, Molecular docking, Natural products

Abstract

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.

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Author Biographies

Vitória Ramos de Moura Santos, Federal Institute of Tocantins

Holds a Bachelor’s Degree in Biological Sciences Teaching from the Araguatins Campus of the Federal Institute of Tocantins. Scholarship holder of the Scientific Initiation Program at the Araguatins Campus of the Federal Institute of Tocantins. Araguatins, Tocantins, Brazil. E-mail address: vimou2101@gmail.com. Orcid: https://orcid.org/0009-0009-9295-9465. Lattes Curriculum: http://lattes.cnpq.br/0438811399069443

Tiago dos Reis Almeida Almeida, Federal Institute of Tocantins

Master in Physical Chemistry from the Institute of Chemistry of São Carlos at the University of São Paulo. Professor of basic, technical, and technological education, working in the Articulated Teaching Center in the field of Chemistry at the Araguatins Campus of the Federal Institute of Tocantins. Araguatins, Tocantins, Brazil. E-mail address: tiago.almeida@ifto.edu.br. Orcid: https://orcid.org/0000-0001-6927-4016. Lattes Curriculum: http://lattes.cnpq.br/5004685012482665

Luana Priscilla Rodrigues Macedo, Federal Institute of Tocantins

Master in Chemistry from the Federal University of Tocantins. Professor of basic, technical, and technological education, working in the Articulated Teaching Center in the field of Chemistry at the Araguatins Campus of the Federal Institute of Tocantins. Araguatins, Tocantins, Brazil. E-mail address: luana.macedo@ifto.edu.br. Orcid: https://orcid.org/0009-0009-6383-5842. Lattes Curriculum: http://lattes.cnpq.br/6475213690096051.

Ana Lívia Ferreira dos Santos, Federal Institute of Tocantins

Holds a Bachelor’s Degree in Biological Sciences Teaching from the Araguatins Campus of the Federal Institute of Tocantins. Scholarship holder of the Scientific Initiation Program at the Araguatins Campus of the Federal Institute of Tocantins. Araguatins, Tocantins, Brazil. E-mail address: ferreiralivia803@gmail.com. Orcid: https://orcid.org/0009-0007-7519-4638. Lattes Curriculum: http://lattes.cnpq.br/0892630091846602

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