Abstract
A set of 28 compounds with inhaled general anesthetics properties and with the literature values of their biological activity was used to search for relationships between structural parameters obtained from PCM (Polarizable Continuum Model) method. Ab initio calculations have been done for molecules in vacuo and also placed in the aquatic environment and the environment of an organic solvent (ethanol). Finally the data examined the biological activity of compounds was related to their structural multiparametric indicators using stepwise, progressive regression analysis and principal component analysis (PCA) of structural descriptors for the selected environment. Obtained results showed that values of total three descriptors: dipole moment (TDM), energy gap (EG) between energy of HOMO and LUMO and isotropic polarizability (IPOL) depends the most on the biological activity data for the checked general anesthetics in all examined environments.
Keywords: General anesthetics, Molecular modeling, Structural analysis, Vacuo, PCM method, Total dipole method
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