WSEAS Transactions on Biology and Biomedicine
Print ISSN: 1109-9518 , E-ISSN: 2224-2902
Volume 19, 2022
Application of the Molecular Pseudopotential Method for Modeling the Toxicity of Chemical compounds
Author:
Abstract: Statistical modeling of the relationship between the toxicity of a number of substituted benzo-2,1,3-thia- and selenadiazoles depending on the number of various substituents and their position in the benzene ring was performed. It has been statistically reliably established that the toxicity of the analyzed series of chemical compounds is closely related to the value of the molecular pseudopotential. It has been shown that the relationship between the toxicity of drugs correlates linearly with the molecular electronic factor, which characterizes the magnitude of the pseudopotential of the molecule.