Design, Synthesis, and Evaluation of Alanine‐Derived Schiff Base and Its Palladium (II)/Platinum (IV) Complexes: Integrated Spectroscopic, ADMET, Molecular Docking, ProTox, and Anticancer Studies Against A549 Lung Cancer Cells

ABSTRACT A novel Schiff base was synthesized from the amino acid L‐alanine and 3,4‐dimethoxybenzaldehyde via a condensation reaction, with the aim of investigating its potential medicinal properties. The compound was thoroughly characterized using thermal gravimetric analysis (TGA), mass spectrometry, ultraviolet–visible (UV–Vis), proton and carbon nuclear magnetic resonance ( 1 H, 13 C‐NMR), and Fourier transform infrared (FT‐IR) spectroscopy. In silico molecular docking studies utilizing the Schiff base ligand were conducted against the human 18GS protein to assess binding affinity and potential inhibitory interactions, demonstrating significant ligand–protein complementarity. The ProTox‐II toxicity prediction indicated a favorable safety profile. ADMET profiling predicted desirable pharmacokinetic behavior for the Schiff base ligand, supporting the compound's drug‐like characteristics. The combined spectroscopic, thermal, and computational findings suggest that this alanine‐derived Schiff base represents a promising scaffold for further development as a potential therapeutic agent targeting 18GS protein. Dose‐dependent cytotoxicity was monitored against A549 lung cancer cells. Schiff base, Pd (II), and Pt (IV) complexes significantly reduce the viability of A549 lung cancer cells in in vitro cytotoxicity assays. At the concentration of 1000 μg/mL, Schiff base, Pd (II), and Pt (IV) complexes achieved inhibition rates of 62.1%, 84.5%, and 53% against A549 lung cancer cells, with their IC 50 values differing at 568.4, 581.8, and 214 μg/mL, respectively. This number reflects the maximum inhibitory efficacy of the compounds within the tested concentration range.