Structural Speciation of Hybrid Ti(IV)-Chrysin Systems—Biological Profiling and Antibacterial, Anti-Inflammatory, and Tissue-Specific Anticancer Activity

Metal–organic compounds, and especially those containing well-known antioxidant natural flavonoids (Chrysin, Chr) and metal ions (Ti(IV)), attract keen interest for their potential biological activity nutritionally and pharmacologically. To that end, chemical reactivity profiling in binary/ternary systems was investigated synthetically, revealing unique structural correlations between mononuclear (Ti(IV)-Chr) and tetranuclear assemblies (Ti(IV)-Chr-phen). Chemical profiling involved physicochemical characterization through elemental analysis, FT-IR, UV–Visible, 1D-2D NMR, ESI-MS spectrometry, solid-state luminescence, and X-ray crystallography, with theoretical work on intra(inter)molecular interactions of 3D assemblies pursued through Hirshfeld analysis and BVS calculations. An in-depth study of their chemical reactivity shed light onto specific structural properties in the solid-state and in solution, while concurrently exemplifying quenching behavior due to their distinct flavonoid pattern. In the framework of biological activity, the materials were investigated for their antibacterial properties toward Gram(−)-E. coli and Gram(+)-S. aureus, exhibiting an enhanced effect compared to the free ligand and metal ion. Further investigation of BSA denaturation revealed strong anti-inflammatory properties compared to Chr and Diclofenac, an anti-inflammatory agent. Finally, in vitro studies using physiological and cancer cell lines, including breast (MCF10A, MCF7) and lung tissues (MRC-5, A549), formulated a structure–tissue relation reactivity profile, thus justifying their potential as future metallodrugs.