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February 10, 2026Scientific ReportsOpen Access

Conformational dynamics and binding free energy analyses unveil a stable flavonoid inhibitor of dengue virus NS5 polymerase

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Authors

IAIsra AlsaadyKing Abdulaziz UniversityHGHattan S. GattanKing Abdulaziz UniversitySASalma Mohammed AljahdaliKing Abdulaziz University

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Implication

Identifies a stable flavonoid inhibitor of dengue virus NS5 polymerase, suggesting potential therapeutic development.

Key Points

  • The aim is to identify novel flavonoid inhibitors of dengue virus NS5 polymerase using in silico approaches.
  • Conducted structure-guided virtual screening of flavonoids from Plant Secondary Compound Database.
  • Filtered candidates based on drug-likeness before hierarchical docking and MM-GBSA analysis.
  • Performed molecular dynamics simulations for 500 ns to assess stability and binding.
  • Analyzed free energy landscapes to identify well-defined conformational basins.
  • Compared binding free energy of identified candidates against reference compounds.
  • Identified PSCdb01560 as the most promising flavonoid inhibitor.
  • Achieved a binding free energy of -91.65 kcal/mol, outperforming the reference compound.
  • Demonstrated low protein-ligand RMSD, indicating stable binding throughout simulations.
  • Confirmed strong conformational fidelity with an RMSD of 1.68 Å for docked and minimum-energy poses.

Cite This Study

Alsaady et al. (2026) studied this question.

synapsesocial.com/papers/698acaad7c832249c30ba030https://doi.org/10.1038/s41598-026-38864-2
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