Syntheses, crystal structures of two Fe(III) Schiff base complexes with chelating o-vanillin aroylhydrazone and...

Two novel Fe(III) complexes, Fe(HL¹)₂Cl·1.25H₂O (1) and Fe(HL²)₂·Et₃NH·H₂O (2) (H₂L¹ = o-vanillin benzoylhydrazone, H₃L² = o-vanillin salicylhydrazone) are prepared. X-ray single crystal diffraction confirms that the hydrazone ligands can be chelated to iron centre resulting in a six-coordinate octahedral configuration. Both complexes show major intercalation effect to the herring sperm deoxyribonucleic acid (HS-DNA) with high binding constants of 2.01 × 10⁴ M^-1 and 2.24 × 10⁴ M^-1, respectively. Molecular docking studies reveal both complexes can intercalate at the gap of DC5-DG2 and DG6-DC1 base pairs of DNA hexamer (1Z3F). The interaction of the complex 1 with plasmid pBR322 DNA induces distinguishable alterations of the DNA morphology. Further, the structure of plasmid pBR322 DNA treated with complex 1 in the presence of ascorbic acid has been damaged probably due to the reactive oxygen species (ROS) generation. What's more, both complexes show high affinity with bovine serum albumin (BSA), the binding constants measured by fluorescence techniques are 5.75 × 10⁶ M^-1 and 4.39 × 10⁷ M^-1, respectively. Molecular docking demonstrates that the complexes prefer the binding pocket of site III (subdomain IIB) of BSA (PDB ID: 4F5S). Similarly, dynamic light scattering (DLS) reveals that the complexes not only bind to BSA but also induce bigger size aggregates as the concentration increases.