Biological assessment of a novel isoindoline-naphthyridine derivative with anticancer potential in oral squmaous cell carcinoma: In vitro and In silico approach.

Oral squamous cell carcinoma (OSCC) continues to pose a considerable health challenge worldwide, often exhibiting poor response to conventional therapies and high recurrence rates. In search of novel chemotherapeutic agents, fused heterocycles such as naphthyridine and isoindoline-1,3-dione derivatives have shown considerable promise due to their biological activity. This study aimed to synthesize, characterize, and evaluate the anticancer potential of a novel compound, 2-(7-hydroxy-1,8-naphthyridin-2-yl)isoindoline-1,3-dione (3), against human oral carcinoma (KB) cells. The structure of the molecule was characterized through FT-IR, 1H NMR, and 13C NMR spectroscopy. The anti-cancer activities of synthesized compound (3) was evaluated and exhibited a significant anticancer effect with an IC50 of 23.60 ± 5.54 μM against human oral carcinoma KB cells. Mechanistic studies performed on the compound (3) and treated cells showed increased intracellular, decreased mitochondrial membrane potential, and evident nuclear condensation. DFT studies indicate that isoindoline-naphthyridine (3) exhibits significant binding affinity and molecular stability. Furthermore, the molecular docking results demonstrate that isoindoline-naphthyridine binds effectively within the ATP-binding clefts of both EGFR and HER2.