Elderberry-Derived Anthocyanins as Multitarget Inhibitors of Influenza a Viral Proteins: Molecular Docking and ADMET Analysis
Iranian Journal of Pharmaceutical Sciences,
Vol. 22 No. 1 (2026),
26 January 2026
,
Page 466-475
https://doi.org/10.22037/ijps.v22i1.50670
Abstract
Influenza A virus continues to evolve and has shown a steady rise in resistance to commonly used antiviral drugs, which reinforces the need for new therapeutic candidates. In this work, anthocyanin glycosides from elderberry (Sambucus nigra) were examined for their ability to interact with three key influenza A proteins. Five major moleculescyanidin-3-glucoside, delphinidin-3-glucoside, pelargonidin-3-glucoside, malvidin-3-glucoside, and petunidin-3-glucoside- were docked using AutoDock Vina against neuraminidase (4MWW), hemagglutinin (4BSD), and PA endonuclease (6FS7), and native ligands were redocked to verify docking reliability. Cyanidin-3-glucoside showed the best affinity towards neuraminidase, even stronger than the reference ligand, while delphinidin-3-glucoside and pelargonidin-3-glucoside displayed strong binding at the PA endonuclease site. Hemagglutinin binding was comparatively moderate across all compounds.ADMET predictions suggested favorable pharmacokinetic characteristics, including no predicted hepatotoxicity or skin sensitization, although several compounds showed limited oral absorption. Overall, these computational findings suggest that elderberry anthocyanins may interact with multiple influenza A viral proteins and warrant further experimental investigation through biochemical and cellular assays to validate their antiviral potential.
- Influenza A
- Neuraminidase
- PA endonuclease
- Anthocyanins
- Elderberry
- Molecular docking
How to Cite
References
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