Simulation of the Radioprotective Action of Mercaptoethylamine Derivatives and its Analogues with their Quantum-Chemical and Information Features

Abstract

Quantum chemistry, condensed matter physics and applied information theory methods are used to reveal the relationship between the molecular structure of radiation injury modifiers and their radioprotective activity in the series of aminothiols and their analogues. Significant electronic and informational parameters of molecules, which are associated with the radioprotective effect of drugs, were determined by statistical analysis methods. Based on the identified significant molecular parameters, possible mechanisms of the biochemical and biophysical radioprotective action of the analyzed chemical compounds are discussed. The detected significant molecular parameters suggest what possible molecular processes these drugs can take part in and what electronic and informational properties radioprotectors molecules should possess.