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  • Article title
  • Abstract
  • Keywords
  • Introduction
  • Experimental
    • In-silico study
      • Selecting the crystal structure
      • Validation data set
      • Pharmacophore model generation
      • Pharmacophore mapping
      • QSAR analysis
      • Virtual screening
    • In vitro assay
    • Molecular dynamics simulation
  • Results and discussion of pharmacophore models and validation
    • QSAR analysis
    • Virtual screening
    • In vitro assay
    • Molecular dynamics analysis
  • Conclusions
  • Acknowledgments
  • References
  • Supplementary materials
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