Unlocking Potent Anti‐Breast Cancer Imidazoles: A Streamlined Synthesis and In‐Depth Theoretical Insights

Key Points

• The research aims to synthesize effective imidazole derivatives for breast cancer therapy and evaluate their pharmacological properties.
• Developed a multicomponent synthesis of 1,2,5-trisubstituted imidazoles using arylglyoxals, amines, and K2S2O8.
• Performed molecular docking to assess the interaction with EGFR protein.
• Conducted molecular dynamics and ADMET studies to confirm biocompatibility.
• Synthesized imidazole derivatives demonstrated potent efficacy against EGFR in breast cancer.
• Two specific imidazole molecules exhibited remarkable anti-cancer activity.
• Molecular dynamics and ADMET profiles indicated good biocompatibility for the synthesized compounds.