Gespeichert in:
| Hauptverfasser: | , , |
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| Format: | Recurso digital |
| Sprache: | Englisch |
| Veröffentlicht: |
Zenodo
2015
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| Schlagworte: | |
| Online-Zugang: | https://doi.org/10.5281/zenodo.15668018 |
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Inhaltsangabe:
- <p><strong>Unlocking Nature's Arsenal: Novel Phytochemicals from the Liliaceae Family Show Superior Binding to a Key Breast Cancer Target</strong></p> <p>In the critical search for more effective breast cancer therapies, this study turns to the untapped potential of common plants. Researchers employed advanced molecular docking simulations to investigate whether compounds from the Liliaceae family (which includes onion, garlic, and asparagus) could outperform existing phytoestrogens in targeting the estrogen receptor-α (ERα), a key driver of cancer progression and drug resistance.</p> <p>In a head-to-head virtual screening against the well-known inhibitor genistein, this computational study identified six plant-derived compounds with significantly higher predicted binding affinity for ERα.</p> <p>Key Discoveries:</p> <p><strong>Six Promising Candidates</strong>: Spiraeoside, stigmasterol, cyanin, beta-sitosterol, progesterone, and idaein all demonstrated stronger binding scores to ERα than the reference compound, genistein.</p> <p><strong>Superior Binding and Interaction</strong>: Three of the top compounds—spiraeoside, cyanin, and idaein—not only showed stronger affinity but also formed crucial hydrogen bonds within the same active site as genistein, suggesting a potent and targeted mechanism of action.</p> <p><strong>Shared Binding Pocket</strong>: All six lead molecules were predicted to interact with the same four key amino acid residues (Trp³⁸³, Leu⁵²⁵, Met⁵²⁸, and Cys⁵³⁰) as genistein, reinforcing that they target the same functional pocket on the receptor.</p> <p>This research provides a compelling, data-driven foundation for prioritizing these natural compounds for future \textit{in vitro} and \textit{in vivo} studies, paving the way for the development of new, plant-based drugs in the fight against breast cancer.</p>