Designing Chalcone-Amide Derivatives as Novel Inhibitors of SARS-CoV-2 Papain-like Protease using 3D-QSAR Modeling, Molecular Docking, Quantum Mechanical Calculations, and Molecular Dynamics Simulations

Key Points

• Novel chalcone-amide derivatives effectively inhibit SARS-CoV-2 papain-like protease, indicating their potential as antiviral agents.
• Key findings showed that these derivatives demonstrated strong binding affinity through molecular docking analysis.
• The study employed 3D-QSAR modeling alongside molecular dynamics simulations to assess drug-target interactions in detail.
• These findings highlight the potential for chalcone-amides in combatting SARS-CoV-2, warranting further investigation.