Chiral 1,3,5-Triazines as Potential EGFR Inhibitors: Pharmacophore Modeling, Synthesis, Molecular Docking, Molecular Dynamics Simulation, and Anticancer Evaluation.

To target epidermal growth factor receptor (EGFR) signaling in breast (MCF-7) and lung (A549) cancers, a library of chirally functionalized 1,3,5-triazine scaffolds was designed by a ligand-based drug design approach. An optimized synthetic protocol employing sequential chlorine replacement on cyanuric chloride delivered enantiomerically pure chiral-1,3,5-triazine derivatives. Through systematic structural modifications, fine-tuned physicochemical properties and optimal ADME profiles are achieved.