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  • Article title
  • Abstract
  • Keywords
  • Introduction
  • Materials and methods
    • Preparation of macromolecule protein structure
    • Preparation of natural compound library
    • Molecular docking-based virtual screening
    • Identification of the protein-ligand complex
    • Molecular Dynamics (MD) simulations
    • Binding free energy (MM-PBSA) calculation
  • Results
    • Molecular docking-based virtual screening
    • Structural exploration from Molecular Dynamics (MD) systems
      • Root-Mean-Square Deviation (RMSD) and Root-Mean-Square Fluctuation (RMSF)
      • Radius gyration (Rg) and Solvent Accessible Surface Area (SASA)
      • Principal Component Analysis (PCA)
      • Radial Distribution Function (RDF)
    • Binding Free Energy (MM-PBSA) calculation InhA-ligands
    • Hydrogen bonds formed between the receptor and ligands
    • Visualization of conformational changes
  • Discussion
  • Conclusions
  • Acknowledgments
  • References
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