Structural Characterization, Hirshfield Surface Analysis, and Molecular Docking of Novel Diquinoline Derivatives as Anti-Tumor Agents

Quinoline is a versatile scaffold in anticancer drug design due to its structural flexibility and diverse biological activity. This study reports the synthesis, characterization, Hirshfeld surface analysis, molecular docking, and cytotoxic evaluation of three novel diphenyldiquinoline derivatives: DPDQ-3a, DNDPDQ-3b, and DCDPDQ-3c. The compounds were synthesized via Friedländer condensation and tested against lung (A549), colorectal (DLD1), and breast (MCF-7) cancer cells, with human embryonic kidney (HEK293) as controls. DPDQ-3a showed the strongest potency and selectivity, with IC₅₀ values lower than cisplatin and reduced toxicity toward normal cells. Hirshfeld analysis revealed stabilizing intermolecular interactions, while docking studies confirmed high binding affinities to cancer-related proteins. In silico toxicity assessment indicated favorable safety, highlighting DPDQ-3a as a promising anticancer candidate.