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Planta Med
DOI: 10.1055/a-2635-4268
Original Papers

In silico and In vitro Screening of Medicinal Plants from Brazilian Traditional Medicine for Anti-Helicobacter pylori Activity

Campili Mendes
1   Graduate Program in Chemistry, Federal University of Espírito Santo – UFES, Vitoria, ES, Brazil
,
Jéssica Raquel Borges Monteiro
1   Graduate Program in Chemistry, Federal University of Espírito Santo – UFES, Vitoria, ES, Brazil
,
Rodrigo de Almeida Romagna 
3   Graduate Program in Pharmaceutical Sciences, Federal University of Espírito Santo – UFES, Vitoria, ES, Brazil
,
Aliny Rodrigues de Jesus da Conceição
2   Department of Pharmaceutical Sciences, Federal University of Espírito Santo – UFES, Vitoria, ES, Brazil
,
Pedro Henrique Tregnago
2   Department of Pharmaceutical Sciences, Federal University of Espírito Santo – UFES, Vitoria, ES, Brazil
,
Amanda Eiriz Feu
1   Graduate Program in Chemistry, Federal University of Espírito Santo – UFES, Vitoria, ES, Brazil
,
Rita de Cássia Ribeiro Gonçalves
2   Department of Pharmaceutical Sciences, Federal University of Espírito Santo – UFES, Vitoria, ES, Brazil
3   Graduate Program in Pharmaceutical Sciences, Federal University of Espírito Santo – UFES, Vitoria, ES, Brazil
,
Warley de Souza Borges
1   Graduate Program in Chemistry, Federal University of Espírito Santo – UFES, Vitoria, ES, Brazil
,
Ricardo Machado Kuster
1   Graduate Program in Chemistry, Federal University of Espírito Santo – UFES, Vitoria, ES, Brazil
3   Graduate Program in Pharmaceutical Sciences, Federal University of Espírito Santo – UFES, Vitoria, ES, Brazil
,
Rodrigo Rezende Kitagawa
1   Graduate Program in Chemistry, Federal University of Espírito Santo – UFES, Vitoria, ES, Brazil
2   Department of Pharmaceutical Sciences, Federal University of Espírito Santo – UFES, Vitoria, ES, Brazil
3   Graduate Program in Pharmaceutical Sciences, Federal University of Espírito Santo – UFES, Vitoria, ES, Brazil
› Author Affiliations
The authors thank for financial support “Coordenação de Aperfeiçoamento de Pessoal de Nível Superior – Brasil (CAPES)” – [grant number 2144/2022], Fundação de Amparo à Pesquisa e Inovação do Espírito Santo (FAPES) [grant number 2022 – 78 KWB], and Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) for the scholarship to RRK [grant number 314 276/2021 – 1] and the Federal University of Espírito Santo for providing the structure necessary to accomplish this work and Centro de Espectrometria de Massas de Biomoléculas (CEMBIO) for technical support.
› Further Information
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Abstract

Medicinal plants and their phytocompounds are valuable shortcuts for discovering new, safer biologically active compounds or herbal medicines with reduced adverse effects. In this study, medicinal plant species were initially selected from Brazilian traditional medicine using a database of in silico and in vitro studies. A virtual screening study was carried out with a phytochemical database previously reported in the literature. The biological activity was evaluated in silico by PASS Online and molecular docking, then validated by in vitro anti-Helicobacter pylori assay. The chemical profile of the species was obtained by ESI(±)FT-ICR MS and LC-MS-DAD analysis. Vernonia condensata, Bauhinia forficata, Jatropha gossypiifolia, and Sonalum paniculatum were selected based on a survey of the literature for use of gastric diseases and anti-Helicobacter pylori potential. After PASS analysis, Jatropha gossypiifolia was selected for in vitro study because its compounds showed anti-H. pylori activity potential, inhibiting fumarate reductase enzyme. J. gossypiifolia extracted showed MIC of 64 µg/mL and MBC of 128 µg/mL in the in vitro anti-H. pylori assay. ESI(±)FT-ICR MS and LC-MS-DAD analysis showed compounds such as luteolin (1), isovitexin (2), luteolin-7-O-glucoside (3), isoorientin (4), and 3-genistein-8-C-glucoside (5). Molecular docking analysis showed a potential interaction of compounds in the enzyme active site such as hydrogen bonds with Arg404 and a similar interaction to fumaric acid, except for isoorientin (4). J. gossypiifolia showed promising activity and may represent a future alternative to treat H. pylori infections and their deleterious effects, reinforcing the therapeutic potential of this plant.

Keywords

medicinal plants - Helicobacter pylori - virtual screening - fumarate reductase - Jatropha gossypiifolia - Euphorbiaceae

Supporting Information

    Detailed experimental procedures for in silico studies are available in Supporting Information. Tables 1S–4S summarize the PASS activity for the compounds of the four medicinal plants selected: Vernonia condensata, Bauhinia forficata, Jatropha gossypiifolia, and Sonalum paniculatum.

  • Supporting Information


Publication History

Received: 27 March 2025

Accepted after revision: 13 June 2025

Accepted Manuscript online:
13 June 2025

Article published online:
12 August 2025

© 2025. Thieme. All rights reserved.

Georg Thieme Verlag KG
Oswald-Hesse-Straße 50, 70469 Stuttgart, Germany

 

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