Syntheses, crystal structures, DFT calculations, protein interaction and anticancer activities of water soluble...

Three novel water soluble neutral mononuclear oxidovanadium(iv) complexes 1-3, [VOLB₂] (where H₂L = dipicolinic acid (DPA) and B = imidazole (1)/1-methylimidazole (2)/1-allylimidazole (3)), were synthesized by the reaction of [VOL(H₂O)₂] with imidazole/1-methylimidazole/1-allylimidazole in ethanol. The complexes were thoroughly characterized by elemental analysis, IR, UV-Vis and EPR spectroscopy, magnetic susceptibility, cyclic voltammetry and single crystal X-ray diffraction techniques. In all the complexes the vanadium(iv) centre assumes a distorted octahedral environment. All the three complexes have similar structures and contain a range of intramolecular interactions such as hydrogen bonding, C-Hπ, and ππ stacking dominating their supramolecular architectures. A thermal study of the complexes was carried out to analyze their stability. The energy of non-covalent interactions and frontier orbitals for the complexes were also calculated by DFT. In order to investigate the binding interactions and conformational changes of the secondary structure of bovine serum albumin (BSA) with the complexes, absorption, fluorimetric titration and circular dichroism measurements in aqueous medium were carried out. Molecular docking studies have also been carried out to understand the binding modes and interaction patterns of the oxidovanadium(iv) complexes with BSA. The anticancer activities of the ligand and complexes 1-3 were tested against the human hepatic carcinoma cell line Hep3B. The complexes showed prominent cytotoxicity towards cancer cells.