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  • Article title
  • Abstract
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  • Introduction
  • Materials and methods
    • Preparation and optimization of curcumin analogs
    • Preparation of SARS-CoV-2 papain-like protease (PLpro) macromolecules
    • Molecular docking studies
    • ADMET properties of curcumin analogs
    • PASS identification of curcumin analogs
    • Molecular dynamics simulations
    • Binding free energy MM-PBSA calculation
  • Results and discussion
    • Molecular docking studies
    • ADMET properties of curcumin analogs
    • PASS identification of curcumin analogs
    • Binding free energy MM-PBSA calculation
    • Interaction stability in molecular dynamics simulations
    • Distribution of molecule movement during molecular dynamics simulations
    • Atomic distribution in molecular dynamics simulations systems
    • Strength and geometry of hydrogen bonds in molecular dynamics simulations
  • Conclusions
  • Acknowledgments
  • References
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