Virtual screening of the biological activity of fatty acid amides
https://doi.org/10.29235/1814-6023-2024-21-1-16-25
Abstract
3D modeling of fatty acid amides was carried out in order to study their bioavailability indicators. Fatty acid amide complexes with the PPARα receptor were constructed by molecular docking. It was shown that fatty acid amides, based on Lipinsky’s rule of five, due to their low solubility in water, high lipophilicity and flexibility, have weak bioavailability, which limits their digestibility when taken orally. As a result of docking fatty acid amides with the PPARα receptor, stable complexes are formed. They are characterized by the presence of hydrogen bonds and a network of Van der Waals contacts.
About the Authors
A. S. Doronkina
Institute of Physiology of the National Academy of Sciences of Belarus
Belarus
Belarus
Anastasya S. Doronkina – Researcher
28, Akademicheskaya Str., 220072, Minsk
A. A. Rudak
Institute of Physiology of the National Academy of Sciences of Belarus
Belarus
Belarus
Anhelina A. Rudak – Junior Researcher
28, Akademicheskaya Str., 220072, Minsk
I. P. Zhavoronok
Institute of Physiology of the National Academy of Sciences of Belarus
Belarus
Belarus
Irina P. Zhavoronok – Ph. D. (Biol.), Head of the Laboratory
28, Akademicheskaya Str., 220072, Minsk
V. G. Bogdan
Department of Medical Sciences of the National Academy of Sciences of Belarus
Belarus
Belarus
Vasiliy G. Bogdan – D. Sc. (Med.), Professor, Academi cian-Secretary
66, Nezavisimo- sti Ave., 220072, Minsk
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Review
For citations:
Doronkina A.S., Rudak A.A., Zhavoronok I.P., Bogdan V.G. Virtual screening of the biological activity of fatty acid amides. Proceedings of the National Academy of Sciences of Belarus, Medical series. 2024;21(1):16-25. (In Russ.) https://doi.org/10.29235/1814-6023-2024-21-1-16-25
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