Synthesis, Spectral Characterization, and Molecular Docking Studies of a Novel Au (III) Complex with a Bis-Azo Dye Ligand: Evaluation of its Potential as an Antioxidant and Anti-breast Cancer Agent

Abstract

The development of metal-based therapeutics remains a cornerstone of modern medicinal chemistry. In this study, a novel Au (III) complex was synthesized using the heterocyclic bis-azo dye ligand 2,2-[1,1'-(1,1')-Dimethylphenyl azo]-bis-benzylphenol (O-TPAN). Characterization via 1H-NMR, UV-Vis, FT-IR, XRD, and SEM confirmed a [M2(L)2Clx] stoichiometry, suggesting an octahedral coordination environment where the ligand acts as bidentate through the azo nitrogen and phenolic oxygen. Antioxidant evaluation using the phosphomolybdate assay demonstrated that the Au (III) complex exhibits superior radical scavenging activity compared to the free ligand, rivaling ascorbic acid. Furthermore, MTT assays against the MCF-7 breast cancer cell line revealed significant dose-dependent cytotoxicity (IC50 = 114.0 µg/mL) with high selectivity, as evidenced by minimal toxicity toward normal human dermal fibroblasts (HdFn). Molecular docking simulations with protein kinase (1HK7) further elucidated the binding mechanisms, positioning this complex as a potent candidate for targeted breast cancer therapy.