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Article

Eleutherin and Isoeleutherin Activity against Staphylococcus aureus and Escherichia coli Strain’s: Molecular Docking and Antibacterial Evaluation

by
Mírian Letícia Carmo Bastos
1,†,
Houéfa Egidia Fallon Adido
2,†,
Ananda Karolyne Martins de Brito
3,
Cristian Kallahan Silva Chagas
3,
Ana Laura Gadelha Castro
4,
Gleison Gonçalves Ferreira
3,
Pedro Henrique Costa Nascimento
2,
Walice Rans da Silva Padilha
2,
Rosana Moura Sarmento
5,
Viviane Vasconcelos Garcia
5,
Andrey Moacir do Rosario Marinho
6,
Patrícia Santana Barbosa Marinho
7,
Johnatt Allan Rocha de Oliveira
8,
Valdicley Vieira Vale
4,
Sandro Percário
1 and
Maria Fâni Dolabela
1,2,3,4,*
1
Biodiversity and Biotechnology Bionorte Network, Federal University of Para, Belém 66075-110, PA, Brazil
2
Faculty of Pharmacy, Federal University of Para, Belém 66075-110, PA, Brazil
3
Postgraduate Program in Pharmaceutical Sciences, Federal University of Para, Belém 66075-110, PA, Brazil
4
Postgraduate Program in Pharmaceutical Innovation, Federal University of Para, Belém 66075-110, PA, Brazil
5
Faculty of Pharmacy, University of the Amazon—UNAMA, Belém 67113-901, PA, Brazil
6
Postgraduate Program in Chemistry, Federal University of South and Southeast Pará, Marabá 68380-000, PA, Brazil
7
Postgraduate Program in Chemistry, Federal University of Pará, Belém 66075-110, PA, Brazil
8
Postgraduate Program in Food Science and Technology, Federal University of Pará, Belém 66075-110, PA, Brazil
*
Author to whom correspondence should be addressed.
†
These authors contributed equally to this work.
Int. J. Mol. Sci. 2024, 25(23), 12583; https://doi.org/10.3390/ijms252312583
Submission received: 22 August 2024 / Revised: 9 October 2024 / Accepted: 10 October 2024 / Published: 23 November 2024
(This article belongs to the Special Issue From Biomolecules to Therapies: Bridging the Gap with Molecular Mechanisms, Computational Design, and Drug Delivery)
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Abstract

Naphthoquinones eleutherin and isoeleutherin have demonstrated promising antibacterial activity, probably due to their quinone structure, which can generate reactive oxygen species. The study examines the activities of pathogens, such as Staphylococcus aureus and Escherichia coli, associated with antimicrobial resistance and explores their potential mechanisms of action. The MIC, IC50, and MBC were determined. PharmMapper 2017 server and GOLD 2020.1 software were utilized for molecular docking to identify protein targets and interaction mechanisms. The docking predictions were verified by redocking, focusing on structures with RMSD below 2 Å. The molecular docking revealed a significant affinity of eleutherin for the peptide, transcriptional regulator QacR, and regulatory protein BlaR1 with better interactions with BlaR1 than the crystallographic ligand (benzylpenicillin). Isoeleutherin demonstrated specific interactions with methionine aminopeptidase, indicating specificity and affinity. In summary, the difference in naphthoquinones activities may be related to structural differences. Eleutherin exhibits potential as a therapeutic adjuvant to reverse bacterial resistance in S. aureus, suggesting this molecule interferes with the antibiotic resistance mechanism. The absence of homologous proteins or variations in the structure of the target proteins could be the cause of the inactivity against E. coli.
Keywords: antibacterial activity; Eleutherine plicata; molecular docking; naphthoquinones antibacterial activity; Eleutherine plicata; molecular docking; naphthoquinones

Share and Cite

MDPI and ACS Style

Bastos, M.L.C.; Adido, H.E.F.; Martins de Brito, A.K.; Chagas, C.K.S.; Castro, A.L.G.; Ferreira, G.G.; Nascimento, P.H.C.; Padilha, W.R.d.S.; Sarmento, R.M.; Garcia, V.V.; et al. Eleutherin and Isoeleutherin Activity against Staphylococcus aureus and Escherichia coli Strain’s: Molecular Docking and Antibacterial Evaluation. Int. J. Mol. Sci. 2024, 25, 12583. https://doi.org/10.3390/ijms252312583

AMA Style

Bastos MLC, Adido HEF, Martins de Brito AK, Chagas CKS, Castro ALG, Ferreira GG, Nascimento PHC, Padilha WRdS, Sarmento RM, Garcia VV, et al. Eleutherin and Isoeleutherin Activity against Staphylococcus aureus and Escherichia coli Strain’s: Molecular Docking and Antibacterial Evaluation. International Journal of Molecular Sciences. 2024; 25(23):12583. https://doi.org/10.3390/ijms252312583

Chicago/Turabian Style

Bastos, Mírian Letícia Carmo, Houéfa Egidia Fallon Adido, Ananda Karolyne Martins de Brito, Cristian Kallahan Silva Chagas, Ana Laura Gadelha Castro, Gleison Gonçalves Ferreira, Pedro Henrique Costa Nascimento, Walice Rans da Silva Padilha, Rosana Moura Sarmento, Viviane Vasconcelos Garcia, and et al. 2024. "Eleutherin and Isoeleutherin Activity against Staphylococcus aureus and Escherichia coli Strain’s: Molecular Docking and Antibacterial Evaluation" International Journal of Molecular Sciences 25, no. 23: 12583. https://doi.org/10.3390/ijms252312583

APA Style

Bastos, M. L. C., Adido, H. E. F., Martins de Brito, A. K., Chagas, C. K. S., Castro, A. L. G., Ferreira, G. G., Nascimento, P. H. C., Padilha, W. R. d. S., Sarmento, R. M., Garcia, V. V., Marinho, A. M. d. R., Marinho, P. S. B., Rocha de Oliveira, J. A., Vale, V. V., Percário, S., & Dolabela, M. F. (2024). Eleutherin and Isoeleutherin Activity against Staphylococcus aureus and Escherichia coli Strain’s: Molecular Docking and Antibacterial Evaluation. International Journal of Molecular Sciences, 25(23), 12583. https://doi.org/10.3390/ijms252312583

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