vestichИзвестия Национальной академии наук Беларуси. Серия химических наукProceedings of the National Academy of Sciences of Belarus, Chemical Series1561-83312524-2342The Republican Unitary Enterprise Publishing House "Belaruskaya Navuka"10.29235/1561-8331-2022-58-3-280-285vestich-738Research ArticleБИООРГАНИЧЕСКАЯ ХИМИЯBIOORGANIC CHEMISTRYДикетоны природного происхождения как потенциальные ковалентные лиганды белков SARS-CoV-2: исследование in silico методом докингаNatural diketones as potential covalent ligands for SARS-CoV-2 proteins: an in silico docking studyФалетровЯ. В.FaletrovYa. V.

Фалетров Ярослав Вячеславович – кандидат химических наук, доцент, докторант кафедры высокомолекулярных соединений, ведущий научный сотрудник.

Ул. Ленинградская, 14, 220006, Минск

Faletrov Yaroslav V. – Ph. D. (Chemistry), Associate Professor, doctoral student of the Department of Macromolecular Compounds, Leading Researcher.

14, Leningradskaya str., 220006, Minsk

yaroslav82@tut.byСтаровойтоваВ. А.StaravoitavaV. A.

Старовойтова Виктория Александровна – стажер младший научный сотрудника.

Ул. Ленинградская, 14, 220006, Минск

Staravoitava Victoryia A. – Research Assistant trainee of the Laboratory of Biochemistry of Medical Drugs.

14, Leningradskaya str., 220006, Minsk

vika.starovoytova.2000@mail.ruПознякГ. И.PozniakH. I.

Позняк Глеб Игоревич – студент 5-го курса хим. фак.

Пр. Независимости, 4, 220030, Минск

Pozniak Hleb I. – 5th-year Student of the Faculty.

4, Nezavisimosti ave., 220030, Minsk

hlebpozniak@gmail.comШкуматовВ. М.ShkumatovV. M.

Шкуматов Владимир Макарович – член-корреспондент НАН Беларуси, доктор биологических наук, профессор, заведующий лабораторией.

Ул. Ленинградская, 14, 220006, Минск

Shkumatov Vladimir M. – Corresponding Member of the National Academy of Sciences of Belarus, D. Sc. (Biology), Professor, Head of the Laboratory.

14, Leningradskaya str., 220006, Minsk

vlad.shkumatov@tut.byБелорусский государственный университет; Научно-исследовательский институт физико-химических проблем, БГУBelarusian State University; Research Institute for Physical Chemical Problems, Belarusian State UniversityНаучно-исследовательский институт физико-химических проблем, БГУResearch Institute for Physical Chemical Problems, Belarusian State UniversityБелорусский государственный университетBelarusian State University202207092022583280285Copyright © Фалетров Я.В., Старовойтова В.А., Позняк Г.И., Шкуматов В.М., 20222022Фалетров Я.В., Старовойтова В.А., Позняк Г.И., Шкуматов В.М.Faletrov Y.V., Staravoitava V.A., Pozniak H.I., Shkumatov V.M.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://vestichem.belnauka.by/jour/article/view/738

Компьютерный докинг, проведенный с использованием программы Autodock Vina, позволил выявить потенциал нескольких α- и β-дикетонов растений и других природных объектов в качестве ковалентных лигандов ряда белков коронавируса SARS-CoV-2 – возбудителя COVID-19. Выявлено, что энергией связывания (docking score, Ebind, ккал/мол) менее –7,5 с колоколизацией карбонильных групп на расстоянии не более 0,4 нм от атомов азота боковой цепи остатков аргинина белков коронавируса. β-Дикетоны 6-гингердион (код структуры по базе данных Pubchem CID162952), 8-гингердион (CID14440537), тетрагидрокуркумин (CID124072), а также α-дикетон валлитаксан E (CID132967478) обладали такими свойствами. Выявленные in silico взаимодействия указывают на возможность обнаружения их в эксперименте и исследования этих веществ или содержащих их природных материалов как средств борьбы с короновирусной инфекцией.

Our computer-aided protein-ligand docking test using Autodock Vina software allowed to reveal the potential of few α- and β-diketones from plants and alternative living organisms as covalent ligands for few proteins of coronavirus SARS-CoV-2 – a causative agent of COVID-19. It has been established that values for energy of binding (docking score, Ebind, kcal/mol) less than –7.5 and for distances of ligands’ carbonyl groups to side chain nitrogens of arginine residues of some coronaviral enzymes within 0.4 nm have been true for β-diketones 6-gingerdione (Pubchem code CID162952), 8-gingerdione (CID14440537), tetrahydrocurcumine (CID124072) as well as α-diketone wallitaxane E (CID132967478). The in silico revealed interactions are interesting to be verified in vitro and they point out a possibility of investigation of the compounds and related natural materials as tools for struggle against coronaviral infections.

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