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Peer-reviewedCC BY 4.0ACS Omega

Secondary Metabolites from the Red Macroalga Sphaerococcus coronopifolius as Hit Candidates of Helicobacter pylori Purine Nucleoside Phosphorylase

  • Ana Micaela Camini1,2
  • Maria Eduarda Delawi1,2
  • Bruno Rampanelli Dahmer1,2
  • Manuella Silva da Costa1,2
  • Celso Miguel da Maia Alves3
  • Joana Rita Martins da Silva3
  • Rui Filipe Pinto Pedrosa3
  • Jeferson Camargo de Lima1,2
  • Luís Fernando Saraiva Macedo Timmers1,2
  1. 1Universidade do Vale do Taquari ─ Univates , , ,
  2. 2Universidade do Vale do Taquari – Univates , , , ,
  3. 3Politécnico de Leiria , , ,
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Abstract

Helicobacter pylori is a major human pathogen associated with gastric cancer and a growing global public health concern due to increasing antimicrobial resistance. As H. pylori lacks de novo purine biosynthesis and relies entirely on purine salvage for nucleotide production, purine nucleoside phosphorylase represents a rational antibacterial target. Natural products remain a valuable and largely underexplored source of structurally diverse scaffolds for the discovery of novel enzyme inhibitors, with marine organisms representing a rich yet underexploited source of such bioactive metabolites; however, the pharmacological exploration of this enzyme from natural sources remains limited. In this context, six terpenoids, including five brominated diterpenes, isolated from the red macroalga Sphaerococcus coronopifolius were screened against recombinant H. pylori PNP using a target-based biochemical approach. Two of the six compounds tested, bromosphaerol and sphaerodactylomelol, showed reproducible inhibitory activity at 30 μM, reducing H. pylori PNP activity by 46.04 ± 4.70% and 39.39 ± 8.24%, respectively. Molecular docking predicted binding of both compounds within the active-site purine-binding region, with hydrophobic contacts involving Phe159 and Leu206. Hydrogen bonds were predicted with the backbone carbonyl of Ile178 for bromosphaerol and of Phe159 for sphaerodactylomelol. Molecular dynamics simulations (200 ns, three independent replicates per system) showed that both ligands remained stably accommodated within the predicted active-site binding pocket across all six monomers of the hexameric assembly, while root mean square deviation (RMSD) and root mean square fluctuation (RMSF) analyses indicated that the enzyme retained its global structural integrity throughout the simulations. Bromosphaerol exhibited a lower RMSD than the conformationally flexible sphaerodactylomelol, reflecting differences in ligand dynamics within the binding pocket. Taken together, these findings provide initial biochemical evidence that S. coronopifolius represents a source of secondary metabolites capable of interacting with H. pylori PNP, and nominate bromosphaerol and sphaerodactylomelol as preliminary hits for future concentration–response characterization.

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Cite

BibTeXRIS
BibTeX
@article{camini2026secondary,
  title = {{Secondary Metabolites from the Red Macroalga Sphaerococcus coronopifolius as Hit Candidates of Helicobacter pylori Purine Nucleoside Phosphorylase}},
  author = {Ana Micaela Camini and Maria Eduarda Delawi and Bruno Rampanelli Dahmer and Manuella Silva da Costa and Celso Miguel da Maia Alves and Joana Rita Martins da Silva and Rui Filipe Pinto Pedrosa and Jeferson Camargo de Lima and Luís Fernando Saraiva Macedo Timmers},
  journal = {ACS Omega},
  year = {2026},
  month = oct,
  doi = {10.1021/acsomega.6c05168},
  url = {https://pubs.acs.org/acsodf/article/11/41/62973/5447296/Secondary-Metabolites-from-the-Red-Macroalga},
  note = {CC BY 4.0},
}
RIS
TY  - JOUR
TI  - Secondary Metabolites from the Red Macroalga Sphaerococcus coronopifolius as Hit Candidates of Helicobacter pylori Purine Nucleoside Phosphorylase
AU  - Ana Micaela Camini
AU  - Maria Eduarda Delawi
AU  - Bruno Rampanelli Dahmer
AU  - Manuella Silva da Costa
AU  - Celso Miguel da Maia Alves
AU  - Joana Rita Martins da Silva
AU  - Rui Filipe Pinto Pedrosa
AU  - Jeferson Camargo de Lima
AU  - Luís Fernando Saraiva Macedo Timmers
PY  - 2026
DA  - 2026/10/08
JO  - ACS Omega
DO  - 10.1021/acsomega.6c05168
UR  - https://pubs.acs.org/acsodf/article/11/41/62973/5447296/Secondary-Metabolites-from-the-Red-Macroalga
AB  - Helicobacter pylori is a major human pathogen associated with gastric cancer and a growing global public health concern due to increasing antimicrobial resistance. As H. pylori lacks de novo purine biosynthesis and relies entirely on purine salvage for nucleotide production, purine nucleoside phosphorylase represents a rational antibacterial target. Natural products remain a valuable and largely underexplored source of structurally diverse scaffolds for the discovery of novel enzyme inhibitors, with marine organisms representing a rich yet underexploited source of such bioactive metabolites; however, the pharmacological exploration of this enzyme from natural sources remains limited. In this context, six terpenoids, including five brominated diterpenes, isolated from the red macroalga Sphaerococcus coronopifolius were screened against recombinant H. pylori PNP using a target-based biochemical approach. Two of the six compounds tested, bromosphaerol and sphaerodactylomelol, showed reproducible inhibitory activity at 30 μM, reducing H. pylori PNP activity by 46.04 ± 4.70% and 39.39 ± 8.24%, respectively. Molecular docking predicted binding of both compounds within the active-site purine-binding region, with hydrophobic contacts involving Phe159 and Leu206. Hydrogen bonds were predicted with the backbone carbonyl of Ile178 for bromosphaerol and of Phe159 for sphaerodactylomelol. Molecular dynamics simulations (200 ns, three independent replicates per system) showed that both ligands remained stably accommodated within the predicted active-site binding pocket across all six monomers of the hexameric assembly, while root mean square deviation (RMSD) and root mean square fluctuation (RMSF) analyses indicated that the enzyme retained its global structural integrity throughout the simulations. Bromosphaerol exhibited a lower RMSD than the conformationally flexible sphaerodactylomelol, reflecting differences in ligand dynamics within the binding pocket. Taken together, these findings provide initial biochemical evidence that S. coronopifolius represents a source of secondary metabolites capable of interacting with H. pylori PNP, and nominate bromosphaerol and sphaerodactylomelol as preliminary hits for future concentration–response characterization.
SN  - 2470-1343
ER  -