Organic-inorganic hybrid salt and mixed ligand Cr(III) complexes containing the natural flavonoid chrysin: Synthesis, characterization, computational, and biological studies.

Organic-inorganic hybrid salt and mixed ligand Cr(III) complexes ( and ) containing the natural flavonoid chrysin were synthesized. The metal complexes were characterized using UV-Vis, Fourier-transform infrared, MS, SEM-EDX, XRD, and molar conductance measurements. Based on experimental and DFT/TD-DFT calculations, octahedral geometries for the synthesized complexes were suggested. The powder XRD analysis confirms that the synthesized complexes were polycrystalline, with orthorhombic and monoclinic crystal systems having average crystallite sizes of 21.453 and 19.600 nm, percent crystallinities of 51% and 31.37%, and dislocation densities of 2.324 × 10 and 2.603 × 10 nm for and , respectively. The complexes were subjected to cytotoxicity, antibacterial, and antioxidant studies. The biological studies were supported with quantum chemical and molecular docking computational studies. showed significant cytotoxicity to the MCF-7 cell line, with an IC value of 8.08 μM compared to 30.85 μM for and 18.62 μM for cisplatin. showed better antibacterial activity than . The higher (-5.959 eV) and dipole moment (10.838 Debye) values of obtained from the quantum chemical calculations support the observed antibacterial activities. The overall results indicated that is a promising cytotoxic drug candidate.