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Molecular docking analysis of 1,8-cineole with SARS-CoV-2 main protease Mpro and macrodomain MacI : insights into potential weak interactions

Cavero-Olguin, Victor Hugo LU ; Escobar-Flores, Natalie N. ; Bravo, José A. ; Mollinedo, Patricia ; Vila, José L. and Linares-Pastén, Javier A. LU orcid (2025) In Bolivian Journal of Chemistry / Revista Boliviana de Quimica 42(2). p.155-166
Abstract
Molecular docking is a computational approach that predicts interactions between ligands and protein targets based on binding energies. In this study, the potential interactions of 1,8-cineole -one of the dominant components of Eucalyptus globulus oil- with the main protease (Mpro) and macrodomain (MacI) of SARS-CoV-2 were studied by molecular docking. Nine Mpro and four ManI structures available in the Protein Data Bank (PDB) were assessed as receptors. The results showed binding affinities ranging from −2.1 to −6.3 kcal/mol, primarily mediated by hydrophobic interactions. The most stable complexes were obtained with MacI (PDB: 5RVR, −6.380 kcal/mol) and Mpro (PDB: 5R81, −5.402 kcal/mol). Although... (More)
Molecular docking is a computational approach that predicts interactions between ligands and protein targets based on binding energies. In this study, the potential interactions of 1,8-cineole -one of the dominant components of Eucalyptus globulus oil- with the main protease (Mpro) and macrodomain (MacI) of SARS-CoV-2 were studied by molecular docking. Nine Mpro and four ManI structures available in the Protein Data Bank (PDB) were assessed as receptors. The results showed binding affinities ranging from −2.1 to −6.3 kcal/mol, primarily mediated by hydrophobic interactions. The most stable complexes were obtained with MacI (PDB: 5RVR, −6.380 kcal/mol) and Mpro (PDB: 5R81, −5.402 kcal/mol). Although the interactions are relatively weak, these results suggest that 1,8-cineole may interact with the SARS-CoV-2 Mpro and MacI, and provide a basis for further experimental studies to validate its effect. Since eucalyptus oil vapor is widely used in the Andean region of Bolivia to prevent respiratory ailments, this work offers an initial in silico rationale for such traditional practices. (Less)
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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Bolivian Journal of Chemistry / Revista Boliviana de Quimica
volume
42
issue
2
pages
155 - 166
publisher
Universidad Mayor de San Andres, Instituto de Invertigaciones Químicas
ISSN
0250-5460
language
English
LU publication?
yes
id
35093a9d-82fc-43f2-8f8d-9a8ce7b5a480
alternative location
https://bolivianchemistryjournaliiq.umsa.bo/2025/11/28/molecular-docking-analysis-of-18-cineole-with-sars-cov-2-main-protease-mpro-and-macrodomain-maci-insights-into-potential-weak-interactions/
date added to LUP
2026-01-04 22:54:39
date last changed
2026-01-13 12:15:11
@article{35093a9d-82fc-43f2-8f8d-9a8ce7b5a480,
  abstract     = {{Molecular docking is a computational approach that predicts interactions between ligands and protein targets based on binding energies. In this study, the potential interactions of 1,8-cineole -one of the dominant components of <i>Eucalyptus globulus</i> oil- with the main protease (M<sup>pro</sup>) and macrodomain (MacI) of SARS-CoV-2 were studied by molecular docking. Nine M<sup>pro</sup> and four ManI structures available in the Protein Data Bank (PDB) were assessed as receptors. The results showed binding affinities ranging from −2.1 to −6.3 kcal/mol, primarily mediated by hydrophobic interactions. The most stable complexes were obtained with MacI (PDB: 5RVR, −6.380 kcal/mol) and M<sup>pro</sup> (PDB: 5R81, −5.402 kcal/mol). Although the interactions are relatively weak, these results suggest that 1,8-cineole may interact with the SARS-CoV-2 M<sup>pro</sup> and MacI, and provide a basis for further experimental studies to validate its effect. Since eucalyptus oil vapor is widely used in the Andean region of Bolivia to prevent respiratory ailments, this work offers an initial <i>in silico</i> rationale for such traditional practices.}},
  author       = {{Cavero-Olguin, Victor Hugo and Escobar-Flores, Natalie N. and Bravo, José A. and Mollinedo, Patricia and Vila, José L. and Linares-Pastén, Javier A.}},
  issn         = {{0250-5460}},
  language     = {{eng}},
  month        = {{11}},
  number       = {{2}},
  pages        = {{155--166}},
  publisher    = {{Universidad Mayor de San Andres, Instituto de Invertigaciones Químicas}},
  series       = {{Bolivian Journal of Chemistry / Revista Boliviana de Quimica}},
  title        = {{Molecular docking analysis of 1,8-cineole with SARS-CoV-2 main protease M<sup>pro</sup> and macrodomain MacI : insights into potential weak interactions}},
  url          = {{https://bolivianchemistryjournaliiq.umsa.bo/2025/11/28/molecular-docking-analysis-of-18-cineole-with-sars-cov-2-main-protease-mpro-and-macrodomain-maci-insights-into-potential-weak-interactions/}},
  volume       = {{42}},
  year         = {{2025}},
}