TARGETED SEARCH OF SUBSTANCES AMONG A NUMBER OF 3 - ARYL (ARALKYL) XANTHINE DERIVATIVES HAVING ANTIRADICAL ACTIVITY WITH REGARD TO SUPEROXIDE RADICALS

Abstract

The aim of the research was to study the basic descriptors of frontier molecular orbitals of 3- aryl (aralkyl) xanthine using semi-empirical quantum- chemical methods and substantiate their impact on the manifestation of anti-radical activity. Comparison of received data and calculated descriptors values revealed linear dependence of anti-radical activity on the highest occupied and lowest unoccupied molecular orbitals energy values.