Crystallographic Statistical Study of Decavanadate Anion Based-Structures: Toward a Prediction of Noncovalent Interactions

Abstract

We have retrieved from the Cambridge Structural Database (CSD), the Inorganic Crystal Structure Database (ICSD) and the Protein Data Bank (PDB) decavanadate based compounds, in order to find intermolecular interactions between decavanadate oxygen atom and different proton donor type (D = O, N, C). 63 different structures have been found containing decavanadate anion, leading to 2975 intermolecular contacts belonging to the 48 structures for which the hydrogen bonds have been localised. In a previous study, (Bosnjakovic-Pavlovic et al., Inorg. Chem., 2009) we have predicted the preferential noncovalent interactions with the different oxygen atoms of the decavanadate anion. These predictions are confirmed, in the present study. Noncovalent interactions are strongly different as a function of the oxygen atom type. The Ob, triply-linked, and Oc, double-linked oxygen atoms, for which the electrostatic potential in the vicinity have the lowest value, are mainly involved in the strong as O-H⋅⋅⋅O, N-H⋅⋅⋅O interactions, while the mono linked Of or Og are mainly involved in weakest noncovalent interactions such as C-H⋅⋅⋅O or cation interactions. Binding properties of decavanadate anion in biological systems are illustrated using PDB. Anion binding behaviour in small-molecule structures and in macromolecular structures is in good agreement. These results are important in the context of the various biological applications of the decavanadate such as, for example, inhibition of the Ca 2+ ATPase, myosin ATPase, and new development in insulin mimetic.

Synthesis of Metforminium(2+) Decavanadates – Crystal Structures and Solid‐State Characterization

“…In the last decade, the basicity of the oxygen atoms in the decavanadate cluster has been established, [27,28] and the type and strength of hydrogen-bond interactions for the seven types of oxygen atoms in the decavanadate cage with a range of cations and organic molecules has been reviewed recently. [29] However, almost all studies have focused mainly on the decavanadate cluster itself, and there are only a few reports that discuss the linkages of the decavanadate anion with the organic ligands. [9,18,29] We believe that more accurate information about these interactions in the solid state could be helpful in the design and development of new compounds based on the decavanadate anion.…”

“…[29] However, almost all studies have focused mainly on the decavanadate cluster itself, and there are only a few reports that discuss the linkages of the decavanadate anion with the organic ligands. [9,18,29] We believe that more accurate information about these interactions in the solid state could be helpful in the design and development of new compounds based on the decavanadate anion.…”

Synthesis and 3D Network Architecture of 1- and 16-Hydrated Salts of 4-Dimethylaminopyridinium Decavanadate, (DMAPH)6[V10O28]·nH2O

“…A second approach of interest in this field is the study of non-covalent interactions arising from the electrostatic Coulomb attractive forces between decavanadate and suitable cationic organic, inorganic, or biological molecules (i.e., peptides or proteins) [11][12][13][14][15]. The study of those interactions in the solid state could give us more information on both the cooperative effects of decavanadate in biological systems [16] and its influence in the crystal packing and the dimensional arrays that are produced due to its stereochemistry.…”

Synthesis and characterization of fluoride-incorporated polyoxovanadates

“…Oxovanadates readily form decavanadates, [V 10 O 28 ] 6-, that is composed of VO 6 octahedral coordination spheres, while phosphates prefer tetrahedral PO 4 coordination sphere, exclusively. For oxovanadates, the solution system involves equilibria with mono-, di-, tri-, tetra-, penta-, and decavanadates [5].…”

“…ulcers, cancer, and ischemic heart disease [10][11][12][13][14]. The biological reactivity of oxovanadates depends on which species is present in the solution [15].…”