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Structure-Based Antiviral Discovery Against Dengue and Emerging Viral Protein Targets

Antiviral drug discovery for dengue and emerging viruses using docking, MD simulation, DFT, MM/GBSA and ADMET.

Computational dengue antiviral discovery showing NS2B-NS3 protease target protein, inhibitor ligand docking, molecular dynamics RMSD, and MM/PBSA binding free energy analysis.

Event Information

  • Location Emerging Viral Disease Research | AMRA Lab
  • Start Time 8:00 am September 1, 2022
  • Finish Time 5:00 pm December 30, 2027

PROJECT DESCRIPTION

Emerging and re-emerging viral infections such as dengue, SARS-CoV-2, mpox, and Ebola demand rapid antiviral discovery strategies. This project applies structure-based virtual screening, molecular docking, molecular dynamics simulation, and pharmacokinetic prediction to identify promising inhibitors against viral proteases, polymerases, and membrane-associated proteins.

PROJECT CONTENT

  • Viral target selection from protease, polymerase and envelope proteins
  • Ligand screening from natural and synthetic compound libraries
  • Molecular docking and non-covalent interaction analysis
  • Molecular dynamics simulation of viral protein–ligand complexes
  • MM/GBSA binding free energy calculation
  • DFT-based ligand stability and reactivity analysis
  • ADMET and toxicity prediction for antiviral candidates