vestimИзвестия Национальной академии наук Беларуси. Серия медицинских наукProceedings of the National Academy of Sciences of Belarus, Medical series1814-60232524-2350The Republican Unitary Enterprise Publishing House "Belaruskaya Navuka"10.29235/1814-6023-2024-21-1-16-25vestim-949Research ArticleКЛИНИЧЕСКАЯ И ЭКСПЕРИМЕНТАЛЬНАЯ МЕДИЦИНАCLINICAL AND EXPERIMENTAL MEDICINEВиртуальный скрининг биологической активности амидов жирных кислотVirtual screening of the biological activity of fatty acid amidesДоронькинаА. С.DoronkinaA. S.

Доронькина Анастасия Сергеевна – науч. сотрудник

ул. Академическая, 28, 220072, г. Минск

Anastasya S. Doronkina – Researcher

28, Akademicheskaya Str., 220072, Minsk

doronkina_nastasya1995@mail.ruРудакА. А.RudakA. A.

Рудак Ангелина Александровна – мл. науч. сотрудник

ул. Академическая, 28, 220072, г. Минск

Anhelina A. Rudak – Junior Researcher

28, Akademicheskaya Str., 220072, Minsk

freya56672@gmail.comЖаворонокИ. П.ZhavoronokI. P.

Жаворонок Ирина Петровна – канд. биол. наук, заведующий лабораторией

ул. Академическая, 28, 220072, г. Минск

Irina P. Zhavoronok – Ph. D. (Biol.), Head of the Laboratory

28, Akademicheskaya Str., 220072, Minsk

iri8308@yandex.ruБогданВ. Г.BogdanV. G.

Богдан Василий Генрихович – д-р мед. наук, профессор, академик-секретарь 

пр-т Независимости, 66, 220072, г. Минск

Vasiliy G. Bogdan – D. Sc. (Med.), Professor, Academi­ cian-Secretary 

66, Nezavisimo- sti Ave., 220072, Minsk

medic@presidium.bas-net.byИнститут физиологии НАН БеларусиInstitute of Physiology of the National Academy of Sciences of BelarusОтделение медицинских наук НАН БеларусиDepartment of Medical Sciences of the National Academy of Sciences of Belarus2024040320242111625Copyright © Доронькина А.С., Рудак А.А., Жаворонок И.П., Богдан В.Г., 20242024Доронькина А.С., Рудак А.А., Жаворонок И.П., Богдан В.Г.Doronkina A.S., Rudak A.A., Zhavoronok I.P., Bogdan V.G.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://vestimed.belnauka.by/jour/article/view/949

Проведено 3D-моделирование с целью изучения биодоступности амидов жирных кислот. Методом молекулярного докинга построены их комплексы с рецептором PPARα. Показано, что амиды жирных кислот, исходя из «правила пяти» Липинского, в связи с низкой растворимостью в воде, высокой липофильностью и конформацион­ной гибкостью обладают слабой биодоступностью, что ограничивает их усвояемость при пероральном приеме. В результате докинга амидов жирных кислот с рецептором PPARα выявлено образование стабильных комплексов, которые характеризуются наличием водородных связей и сетью ван-дер-ваальсовых контактов.

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.

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The authors declare that there are no conflicts of interest present.