Docking investigation of Thevetia peruviana plant compounds for targeting molluscicidal activity against Biomphalaria alexandrina snails, the intermediate host of Schistosoma mansoni

Theodor Bilharz Research Institute

Bibliographic Information

Authors: Ghoname S.; Amin B.H.; Mohamed A.; Hammam O.; Dokmak H.-A.

Journal: Beni-Suef University Journal of Basic and Applied Sciences

Publisher: Springer Science and Business Media Deutschland GmbH

Publication Date: 3 July 2025

Volume / Issue: Volume 14 / Issue 1

Article No.: 70

ISSN: 23148535

DOI: 10.1186/s43088-025-00624-y

Scopus: View on Scopus

Document Type: Article

Access: All Open Access; Gold Open Access; Green Open Access

Authors and Affiliations

Ghoname S., Theodor Bilharz Research Institute, Giza, Egypt; Amin B.H., The Regional Center for Mycology and Biotechnology Al-Azhar University, Cairo, Egypt; Mohamed A., Nanotechnology Research Center Alshoruk City, El-Shorouk City, Egypt; Hammam O., Theodor Bilharz Research Institute, Giza, Egypt; Dokmak H.-A., Theodor Bilharz Research Institute, Giza, Egypt

Abstract

Background: Thevetia peruviana, commonly known as Yellow Oleander or Cabbage Tree, is a tropical shrub. Extracts from various parts of the plant (e.g., leaves, seeds) have demonstrated pesticidal properties, including the ability to repel or kill intermediate hosts of Schistosomiasis. Methods: This study employed gas chromatography–mass spectrometry (GC–MS) analysis to identify 33 components in the ethanol extract, with key compounds exhibiting antioxidant, anti-inflammatory, anticancer, and antimicrobial properties. Additionally, the research investigated the molluscicidal activity of the plant extract, its impact on Caspase-3 expression, steroid sex hormone levels in Biomphalaria alexandrina, and histological alterations in the digestive and hermaphrodite glands. Levels of nitric oxide and comet assay results were evaluated in Schistosoma mansoni-Infected B. alexandrina snails, comparing them to a control group at the first cercarial shedding stage. The analysis of docking scores provides a quantitative measure of binding affinity, where more negative values indicate stronger interactions. The variation in docking scores highlights the diverse binding potentials of these compounds and emphasizes the importance of considering specific molecular interactions in the context of Caspase-3 modulation. Results: The study identified 33 components in the ethanol extract of T. peruviana, analyzed by GC–MS. Molluscicidal tests demonstrated concentration-dependent sensitivity, with an LC90 value of 43.79 ppm. Caspase-3 expression was upregulated in B. alexandrina snails following treatment with LC10 ppm and LC25 ppm, affecting steroid sex hormone levels. Histological analysis revealed significant damage to the digestive and hermaphrodite glands, indicating reproductive disturbances post-treatment. At the first cercarial shedding stage, nitric oxide levels increased at LC10 ppm and LC25 ppm compared to the control group (P < 0.001). DNA damage percentage also increased with higher treatment concentrations, showing varied responses in S. mansoni-infected B. alexandrina snails. The in silico study identified Glycan Sialylated Tetraose Type-2 as the most active compound, exhibiting the highest affinity and the most significant effect against Caspase-3. Conclusions: Thevetia peruviana extract exhibited concentration-dependent molluscicidal effects on B. alexandrina snails, impacting key biological processes, such as Caspase-3 expression and sex hormone levels. Histological analysis revealed glandular damage, while increased nitric oxide levels and DNA damage highlighted the extract’s effects on infected snails. Furthermore, the findings emphasize the importance of understanding ligand–protein interactions, providing valuable insights into targeting apoptosis through Caspase-3 modulation to control the intermediate host of S. mansoni. © The Author(s) 2025.

Keywords

Caspase-3; Comet assay; Gas chromatography-mass spectrometry (GC–MS); Molecular docking; Schistosoma mansoni-Infected Biomphalaria alexandrina snails; Sex hormones; Thevetia peruviana

Citation Information

Scopus Citations: 2

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