danДоклады Национальной академии наук БеларусиDoklady of the National Academy of Sciences of Belarus1561-83232524-2431The Republican Unitary Enterprise Publishing House "Belaruskaya Navuka"10.29235/1561-8323-2020-64-3-308-316dan-885Research ArticleХИМИЯCHEMISTRYИдентификация потенциальных ингибиторов коронавируса SARC-CoV-2 методами виртуального скрининга и молекулярного моделированияIdentification of potential inhibitors of coronavirus SARS-CoV-2 using the methods of virtual screening and molecular modelingАндриановА. М.AndrianovA. M.

Андрианов Александр Михайлович – д-р хим. наук, гл. науч. сотрудник

ул. Купревича, 5/2, 220141, Минск

Andrianov Alexander M. – D. Sc. (Chemistry), Principal researcher

5/2, kuprevich Str., 220141, Minsk

andrianov@iboch.byКорноушенкоЮ. В.KornoushenkoYu. V.

Корноушенко Юрий Валерьевич – канд. хим. наук, ст. науч. сотрудник

ул. Купревича, 5/2, 220141, Минск

Kornoushenko Yuri V. – Ph. D. (Chemistry), Senior researcher

5/2, kuprevich Str., 220141, Minsk

yurakorval@gmail.comКарпенкоА. Д.KarpenkoA. D.

Карпенко Анна Дмитриевна – аспирант

ул. Сурганова, 6, 220012, Минск

Karpenko Anna D. – Postgraduate student

6, Surganov Str., 220012, Minsk

rfe.karpenko@gmail.comТузиковА. В.TuzikovA. V.

Тузиков Александр Васильевич – член-корреспондент, д-р физ.-мат. наук, профессор, генеральный директор

ул. Сурганова, 6, 220012, Минск

Tuzikov Alexander V. – Corresponding Member, D. Sc. (Physics and Mathematics), Professor, General Director

6, Surganov Str., 220012, Minsk

tuzikov@newman.bas-net.byИнститут биоорганической химии Национальной академии наук БеларусиInstitute of Bioorganic Chemistry of the National Academy of Sciences of BelarusОбъединенный институт проблем информатики Национальной академии наук БеларусиUnited Institute of Informatics Problems of the National Academy of Sciences of Belarus202009072020643308316Copyright © Андрианов А.М., Корноушенко Ю.В., Карпенко А.Д., Тузиков А.В., 20202020Андрианов А.М., Корноушенко Ю.В., Карпенко А.Д., Тузиков А.В.Andrianov A.M., Kornoushenko Y.V., Karpenko A.D., Tuzikov A.V.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://doklady.belnauka.by/jour/article/view/885

С целью поиска низкомолекулярных соединений, способных имитировать структурно-функциональные свойства высокоаффинного лиганда X77 основной протеазы коронавируса SARS-CoV-2 – этиологического агента COVID-19, осуществлен виртуальный скрининг 9 молекулярных библиотек веб-сервера Pharmit, содержащих более 213,5 млн химических структур. С помощью методов молекулярного моделирования проведена оценка нейтрализующей активности идентифицированных молекул, в результате которой обнаружены 5 соединений-лидеров, перспективных для синтеза и тестирования на противовирусную активность. Показано, что эти соединения могут быть использованы в качестве базовых структур для разработки эффективных лекарственных препаратов для терапии коронавирусной инфекции нового типа.

To find small-molecule compounds that can simulate the structural and functional properties of the high affinity X77 ligand of the main protease of SARS-CoV-2 - etiologic agent of COVID-19, the virtual screening of 9 molecular libraries of the Pharmit web server containing over 213.5 million chemical structures was performed. Using molecular modeling, the neutralizing activity of the identified molecules was evaluated, resulting in 5 leader compounds promising for synthesis and testing for antiviral activity. The data obtained indicate that these compounds may be used as basic structures for the development of effective drugs to treat the novel coronavirus infection.

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