Molecular docking and MD simulations confirm IHNOCS forms a TGF-β-KRTAP2-3 tri-complex, inhibiting KRTAP2-3 and modulating TGF-β to reduce oral cancer spread. IHNOCS binds KRTAP2-3 (−11.2 kcal/mol), suppressing migration, and modulates TGF-β via reversible hydrogen bonding (1.72 Å) to control proliferation. Here, TGFB1 is linked to lip and oral cavity carcinoma.