|1Chekman, IS, 2Kazakova, OA, Mazur, IA, Nagornaya, EA, Belenichev, IF, Gorchakova, NA, Buhtiyarova, NV, Syrova, AO, Dovhan, RS, 1Zahorodnyi, MI |
1O.O. Bogomolets National Medical University, Kyiv
2O. O. Chuiko Institute of Surface Chemistry of the NAS of Ukraine, Kyiv
|Dopov. Nac. akad. nauk Ukr. 2017, 8:86-93|
By means of the density functional theory with the use of the solvation model IEF PCM, the electronic and energetic properties of "Angiolin" are researched. It is established that the equilibrium structure with the lowest level of Gibbs free energy is stabilized by intramolecular oxygen bonds, and the main reaction centers are ionic groups, the groups participating in H- bonds and the heterocycle of thiotriazoline.
|Keywords: cardiop rotec tive activity, endothelioprotective activity, functional groups, neuroprotective activity, quantum-chemical parameters, “Angiolin”|
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