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

Authors

  • I.S. Chekman Kiev Medical University of UAFM
  • O.O. Kazakova Chuiko Institute of Surface Chemistry of the NAS of Ukraine, Kiev
  • R. S. Dovgan O.O. Bogomolets National Medical University, Kiev
  • A.A. Nagorna O.O. Bogomolets National Medical University, Kiev
  • I.F. Belenichev Zaporizhzhya State Medical University
  • N.A. Gorchakova O.O. Bogomolets National Medical University, Kiev
  • N.V. Bukhtiyarova Zaporizhzhya State Medical University
  • G.O. Syrovaya Kharkiv National Medical University
  • M.I. Zahorodnyi O.O. Bogomolets National Medical University, Kiev

DOI:

https://doi.org/10.15407/dopovidi2018.01.086

Keywords:

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

Abstract

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.

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References

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Published

24.04.2024

How to Cite

Chekman, I., Kazakova, O., Dovgan, R. S., Nagorna, A., Belenichev, I., Gorchakova, N., Bukhtiyarova, N., Syrovaya, G., & Zahorodnyi , M. (2024). Original metabolitotropic drug — elgacin: quantum-chemical properties and features of pharmacological action . Reports of the National Academy of Sciences of Ukraine, (1), 86–91. https://doi.org/10.15407/dopovidi2018.01.086

Issue

No. 1 (2018): Reports of the National Academy of Sciences of Ukraine

Section

Chemistry

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