Theoretical studies of structure, energetics and properties of Ca2+ complexes with alizarin glucoside

The effective dissolution of calcium oxalate, the main component of kidney stones, is important in the treatment of nephrolithisis. Polyphenol glycosides constitute compounds supporting dissolution and inhibition of formation of stones. These moieties possess oxygen atoms which can interact with calcium cations. Density functional theory studies of interactions of polyphenol glycosides and Ca²⁺ were performed to determine preferred structures and the role of polyphenol and carbohydrate parts in the formation of complexes. The determination of these properties may be useful in designing new complexes, effectively interacting with calcium compounds. In the present study we try to define factors influencing interaction energies and stabilization. The determined structures were divided according to coordination numbers. Obtained data indicate that for stronger interactions complexes maximize the number of O-Ca²⁺ contacts.