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Computational Discovery of Anti-Tuberculosis Inhibitors Targeting Essential Mycobacterial Proteins

Anti-TB inhibitor discovery using docking, molecular dynamics, MM/GBSA, ADMET, and resistance-focused target analysis.

Computational tuberculosis drug discovery showing Mycobacterium tuberculosis, DprE1 target protein, inhibitor docking, molecular dynamics RMSD, and binding energy analysis.

Event Information

  • Location Antimicrobial Drug Discovery | AMRA Lab
  • Start Time 8:00 am November 12, 2025
  • Finish Time 5:00 pm November 29, 2026

EVENT DESCRIPTION

Tuberculosis remains a global health concern, especially due to multidrug-resistant and extensively drug-resistant strains. This project uses computational drug discovery approaches to identify potential inhibitors against essential Mycobacterium tuberculosis targets such as InhA, DprE1, MmpL3, KasA, and related proteins.

EVENT CONTENT

  • Selection of essential tuberculosis protein targets
  • Ligand library preparation and drug-likeness filtering
  • Molecular docking and binding pose analysis
  • Molecular dynamics simulation of top complexes
  • RMSD, RMSF, Rg, SASA and hydrogen bond analysis
  • MM/GBSA binding free energy calculation
  • ADMET and toxicity evaluation for lead selection