Mathematical modeling of the chemical structure and biological activity of the mecloqualone precursors

Larionova Elena Yurievna, Golodkov Yuriy Eduardovitch

In this article, using the theory of the density functional at the B3LYP/6-31+G* level, we estimated the geometric structure and thermodynamic stability of mecloqualone and its procurers. It is shown that for this spectrum of compounds in the reaction mixture of 3-(p-chlorophenyl)-2-methylquinozalin-4(3H)-one and p-chloro-2-methyl-3-phenylquinozalin-4(3H)-one, the highest concentration is predicted for four isomeric forms. Two forms are not isomers of mecloqualone. Their biological activity was studied using the PASS program. It is shown that the positions of the substituent do not fundamentally affect the indicators of biological activity and, therefore, will not lead to changes in the biological properties of these chemical compounds.

Keywords:mathematical modeling, computational chemistry, density functional method, psychoactive substances, precursors, mecloqualone, quinazoline