DNA and HSA interaction of Vanadium (IV), Copper (II), and Zinc (II) complexes derived from an asymmetric bidentate Schiff-base ligand: multi spectroscopic, viscosity measurements, molecular docking, and ONIOM studies

• Published in: Journal of biological inorganic chemistry Vol. 23; no. 2; pp. 181 - 192
• Main Authors: Dehkhodaei, Monireh, Sahihi, Mehdi, Amiri Rudbari, Hadi, Momenbeik, Fariborz
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.03.2018; Springer Nature B.V; Springer Verlag
• Subjects: Animals; Biochemistry; Biomedical and Life Sciences; Chemical Sciences; Computer applications; Copper; Copper - chemistry; Deoxyribonucleic acid; DNA; DNA - chemistry; Fishes - genetics; Hydrophobicity; Inorganic chemistry; Life Sciences; Ligands; Male; Microbiology; Molecular Docking Simulation - methods; or physical chemistry; Original Paper; Protein Binding; Quantum Theory; Schiff Bases - chemistry; Serum Albumin, Human - chemistry; Spectrometry, Fluorescence - methods; Spectrophotometry, Ultraviolet - methods; Spectroscopy; Spermatozoa - chemistry; Theoretical and; Vanadium; Vanadium - chemistry; Viscosity; Zinc - chemistry; Schiff base; ONIOM; DNA interaction; Molecular docking; HSA binding; Schif base; DNA interaction HSA binding Schif base Molecular docking ONIOM
• ISSN: 0949-8257; 1432-1327
• DOI: 10.1007/s00775-017-1505-9

The interaction of three complexes [Zn(II), Cu(II), and V(IV)] derived from an asymmetric bidentate Schiff-base ligand with DNA and HSA was studied using fluorescence quenching, UV–Vis spectroscopy, viscosity measurements, and computational methods [molecular docking and our Own N-layered Integrated molecular Orbital and molecular Mechanics (ONIOM)]. The obtained results revealed that the DNA and HSA affinities for binding of the synthesized compounds follow as V(IV) > Zn(II) > Cu(II) and Zn(II) > V(IV) > Cu(II), respectively. The distance between these compounds and HSA was obtained based on the Förster’s theory of non-radiative energy transfer. Furthermore, computational molecular docking was carried out to investigate the DNA- and HSA-binding pose of the compounds. Molecular docking calculations showed that H-bond, hydrophobic, and π-cation interactions have dominant role in stability of the compound–HSA complexes. ONIOM method was utilized to investigate the HSA binding of the compounds more precisely in which molecular-mechanics method (UFF) and semi-empirical method (PM6) were selected for the low layer and the high layer, respectively. The results show that the structural parameters of the compounds changed along with binding, indicating the strong interaction between the compounds with HSA and DNA. Viscosity measurements as well as computational docking data suggest that all metal complexes interact with DNA, presumably by groove-binding mechanism.