Syntheses, crystal structures, DFT calculations, protein interaction and anticancer activities of water soluble dipicolinic acid-imidazole based oxidovanadium(iv) complexesElectronic supplementary information (ESI) available: Fig. S1-S14 show the electronic spectra, EPR spectra, cyclic voltammograms, TG-DTA curves, non-covalent interactions, CD spectra and molecular docking images of complexes. CCDC 1554874-1554876 for (1-3). For ESI and crystallographic data in CIF or other electronic format se

• Main Authors: Biswal, Debanjana, Pramanik, Nikhil Ranjan, Chakrabarti, Syamal, Drew, Michael G. B, Acharya, Krishnendu, Chandra, Swarnendu
• Format: Article
• Language: English
• ISSN: 1477-9226; 1477-9234
• DOI: 10.1039/c7dt02903a

Three novel water soluble neutral mononuclear oxidovanadium( iv ) complexes 1-3 , [VOLB 2 ] (where H 2 L = dipicolinic acid (DPA) and B = imidazole ( 1 )/1-methylimidazole ( 2 )/1-allylimidazole ( 3 )), were synthesized by the reaction of [VOL(H 2 O) 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-H π, and π π 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. The supramolecular architectures, protein binding studies and anticancer activities of water soluble oxidovanadium( iv ) complexes are reported.