Xanthine derivatives as no-inhibitors. Qsar analysis

Abstract

Nitrogen monooxide (NO) is one of the key elements of cardiovascular system, that causes vasodilatation and regulates arterial pressure. Indirect effects of NO caused by its chemically active forms, such as peroxynitrite-anion, that is formed as result of NO reaction with superoxide-anion or oxygen. Active forms of NO are the main reason of nitrosative or oxidative stress, that caused the specific or non-specific failures. Thus, search of biological active compounds, that could influence on NO level is one of the most valuable tasks of modern biochemistry and pharmacology. Aim of this work was analysis of influence of structural components of xanthine derivatives on their antioxidant properties (inhibition of NO-radical). As objects of research we used 70 xanthine derivatives. Calculations of structural descriptors we made with using of 2D-QSAR approach (based on simplex representation of molecular structure). For study of structure-activity relationship we used method of partial least squares.Antioxidant properties of compounds we studied by in vitro method, based on photoinduction of Sodium nitroprusside, which is accompanied by the accumulation of NO-radical.