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  • Article title
  • Abstract
  • Keywords
  • Introduction
  • Materials and methods
    • Ligands preparation
    • Proteins preparation
    • Docking studies
    • Induced-fit docking (IFD)
    • MM/GBSA
    • MD Simulation
    • DFT Calculations
    • Drug-likeness and ADME predictions
  • Results and discussion
    • Benzofuran ligand dataset
    • Molecular docking in MAO-B and MAO-A
    • Molecular dynamics simulations
    • DFT calculations
  • Conclusion
  • Acknowledgment
  • References
  • Additional information
    • Conflict of interest
    • Ethical statements
    • Artificial Intelligence (AI) use
    • Funding
    • Author contributions
    • Author ORCIDs
    • Data availability
  • Supplementary material
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