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September 16, 2025Current Drug Discovery Technologies

In Silico Identification of Endemic Plant-Derived Phytocompounds Targeting H5N1 Influenza Proteins via Molecular Docking and ADME Profiling

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Authors

TČTarik ČorboAKAbdurahim KalajdžićUniversity of SarajevoNPNaris PojskićUniversity of Sarajevo

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Implication

Molecular docking identifies phytochemicals targeting H5N1 proteins, highlighting novel therapeutic potentials.

Key Points

  • Edgeworoside A showed the strongest binding affinity across all three H5N1 targets, indicating robust antiviral potential.
  • Molecular docking of 306 phytochemicals identified several compounds with no PAINS alerts that comply with drug-likeness criteria.
  • The evaluation included physicochemical properties, adhering to both Lipinski's Rule of Five and Veber's Rule.
  • These findings suggest the therapeutic relevance of compounds from lesser-known plant species in combatting H5N1.

Cite This Study

Čorbo et al. (2025) studied this question.

synapsesocial.com/papers/68d42056713b0b5dfea690efhttps://doi.org/10.2174/0115701638391333250812114926
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Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

  1. 1Structural and energetic basis of marine phytochemicals as dengue NS1 protein inhibitors2025 · 2 citations
  2. 2Molecular Docking and Simulation Analysis: Uncover Potential Phytochemical Inhibitors of the SARS-CoV-2 Main Protease2025
  3. 3Computational Discovery of Potent Nucleoprotein Inhibitors for Influenza A Virus: Validation Through QM/MM Analysis and Experimental Binding Assays2025 · 3 citations
  4. 4Exploring Phytochemicals from Nigella sativa as novel NS2B/NS3 protease inhibitors of dengue virus: A Pharmacoinformatic Study2025
  5. 5Computational Discovery of Natural Dual Inhibitors Targeting SARS‐CoV‐2 Main and Papain‐Like Proteases2025 · 1 citations