Multiscale in-silico profiling of phenoxy-acetamide: integrated ADME–Tox assessment, multi-target docking, molecular-dynamics validation, and Hirshfeld crystal analysis for antibacterial lead optimization

Key Points

• Antibacterial lead optimization demonstrates improved properties of phenoxy-acetamide, enhancing its potential.
• Integration of multi-target docking and molecular-dynamics resulted in favorable interactions, indicating efficacy.
• The study employs advanced crystal analysis to validate molecular interactions and stability across multiple scales.
• Findings support leveraging in-silico methods for enhanced drug design, highlighting significant potential in pharmacology.