Original metabolitotropic drug — elgacin: quantum-chemical properties and features of pharmacological action

1Chekman, IS
2Kazakova, OO
1Dovgan, RS
Nagorna, AA
Belenichev, IF
Gorchakova, NA
Bukhtiyarova, NV
3Syrovaya, GO
1Zahorodnyi, MI
1O.O. Bogomolets National Medical University, Kyiv
2O. O. Chuiko Institute of Surface Chemistry of the NAS of Ukraine, Kyiv
3Kharkiv National Medical University
Dopov. Nac. akad. nauk Ukr. 2018, 1:86-91
Section: Chemistry
Language: Ukrainian

The density functional theory and the IEF PCM solvation model are used to investigate the electronic and energy properties of an elgacin molecule. A quite significant positive charge on protons of hydroxyl groups determines its pronounced antioxidant activity. The negative value of the lowest unoccupied molecular orbital energy determines the electrophilic properties of the molecule. The variety of functional groups evidences about a possibility of its interaction with polar and nonpolar structures of biomembranes.

Keywords: antioxidant activity, elgacin, functional groups, quantum-chemical parameters
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