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"10.29235/1814-6023-2024-21-2-149-155vestim-967Research ArticleКЛИНИЧЕСКАЯ И ЭКСПЕРИМЕНТАЛЬНАЯ МЕДИЦИНАCLINICAL AND EXPERIMENTAL MEDICINEМолекулярный докинг орфанных рецепторов с амидами жирных кислотMolecular docking of orphan receptors with fatty acid amideДоронькинаА. С.DoronkinaА. 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.RudakА. А.

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. Р.

Жаворонок Ирина Петровна – канд. биол. наук, заведующий центра изучения боли

ул. Академическая, 28, 220072, г. Минск

Irina P. Zhavoronok – Ph. D. (Biol.), Head of the Сenter research of pain

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, Academician-Secretary

66, Nezavisimоsti 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 Belarus202427052024212149155Copyright © 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 А.S., Rudak А.А., Zhavoronok I.Р., 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/967

Одним из перспективных направлений разработки новых фармакологических препаратов для ослабления боли и других последствий повреждения периферических нервов считается изучение физиологических эффектов потенциальных агонистов рецепторов, связанных с G-белком, – амидов жирных кислот. С помощью методов молекулярного докинга и квантовой химии проведена оценка потенциальной селективности антагонистов рецепторов, связанных с G-белком, а также построены их комплексы с амидами жирных кислот. В результате докинга установлено, что для GPR18-рецепторов селективным антагонистом является PSB-CB5, а для GPR55 – O-1918. Показано, что между амидами жирных кислот (РЕА, SEА) и орфанными рецепторами GPR18 и GPR55 образуются стабильные комплексы, в которых при взаимодействии этих соединений с рецепторами ключевую роль играют многочисленные ван-дер-ваальсовые контакты и водородные связи.

One of the promising directions for development of new pharmacological drugs for analgesia and other consequences of peripheral nerve damage is the study of the physiological effects of fatty acid amides. The potential selectivity of G-protein receptor antagonists has been evaluated using molecular docking and quantum chemistry methods, and its complexes with fatty acid amides have been constructed. As a result of docking, it was found that PSB-CB5 is a selective antagonist for GPR18 receptors, and O-1918 is a selective antagonist for GPR55. It was found that stable complexes are formed between fatty acid amides (REA, SEO) and orphan receptors (GPR 18, GPR55). Numerous van der Waals contacts and hydrogen bonds play a major role in the interaction of these compounds with receptors.

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