Synthesis, Characterization, and Molecular Docking Analysis of Triazole, Schiff Bases, and Tetrazole Derivatives Derived from Nitrilotriacetic Acid against Breast Cancer Targets

This study reports the synthesis of novel heterocyclic compounds via a three-step approach: formation of tris(4-aminotriazole-3-thione) (N1) from nitrilotriacetic acid and thiocarbohydrazide, derivatization to Schiff bases (N2–N11) using various aromatic aldehydes, and subsequent conversion to tetrazoles (N12–N19) via reaction with sodium azide. The synthesized compounds were characterized by FT-IR, ¹H-NMR, and ¹³C-NMR. Molecular docking studies against PI3K and HER2 receptors showed strong binding affinities (ΔG values up to -9.8 kcal/mol), indicating promising anticancer potential.