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М. А. Заболотний, Н. А. Полуян, Г. І. Довбешко, Ю. М. Кондрацький, М. П. Куліш, А. І. Момот, О. П. Дмитренко
«Вплив молекулярного оточення на властивості алкалоїдів протипухлинного препарату Коніум»
0651–0664 (2014)

PACS numbers: 81.16.Fg, 87.15.ag, 87.15.hp, 87.15.nr, 87.19.xj, 87.64.Aa, 87.64.km

Use of the model for description of the characteristics of the Conium alkaloids is substantiated. Criterion for the adequacy of the model consists of the minimization of the root-mean-square difference between the calculated and measured IR absorption spectra of the aqueous–Conium solution. Influence of the solvent on the conformational, energy, and vibrational parameters of the Conium alkaloids is investigated to reveal the possibility of changing their biological activity. As revealed, the ?-Coniceine alkaloid in a vacuum has six stable conformations, and in the aqueous medium, it has twelve stable conformations. As shown, the five conformations of ?-Coniceine in a vacuum constitute one conformer, since difference of their energies is of the order of the energy of thermal vibrations. Within the aqueous medium, the twelve conformations of ?-Coniceine form the three conformers.

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