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Доповіді НАН України. – 2008. – N 4. – С. 182–187.
Квантово-фармакологические свойства дигоксина
И.С. Чекман, О.А. Казакова, Т.Ю. Небесная, Н.А. Горчакова, В.М. Гунько
Abstract
Quantum pharmacology provides a physical insight into the sequences of
processes that are the basis of drug action related to the pharmacokinetic
and phamacodynamic phases. The results of computation of such
quantum-pharmacological parameters of cardiac glycoside digoxin as
geometrical structure, atomic charges, high occupied and low unoccupied
molecular orbital energies, electrostatic potential, total charge density,
etc. are analyzed. The free energy of solvation of digoxin is of importance
to understand its complexation properties in the aqueous media.
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