Borneol Ester Derivatives as Entry Inhibitors of a Wide Spectrum of SARS-CoV-2 Viruses | Sciact - CRIS-система Института катализа

Borneol Ester Derivatives as Entry Inhibitors of a Wide Spectrum of SARS-CoV-2 Viruses Научная публикация

Журнал

Viruses
, E-ISSN: 1999-4915

Вых. Данные

Год: 2022, Том: 14, Номер: 6, Номер статьи : 1295, Страниц : 21 DOI: 10.3390/v14061295

Ключевые слова

SARS-CoV-2; coronavirus surface protein S-spike; pseudoviral system; terpene; borneol; molecular dynamics; molecular docking

Авторы

Yarovaya Olga I. ¹ , Shcherbakov Dmitriy N. ² , Borisevich Sophia S. ³ , Sokolova Anastasiya S. ¹ , Gureev Maxim A. ^4,5 , Khamitov Edward M. ³ , Rudometova Nadezda B. ² , Zybkina Anastasiya V. ² , Mordvinova Ekaterina D. ^1,2 , Zaykovskaya Anna V. ² , Rogachev Artem D. ¹ , Pyankov Oleg V. ² , Maksyutov Rinat A. ² , Salakhutdinov Nariman F. ¹

Организации

1	Department of Medicinal Chemistry, N.N. Vorozhtsov Novosibirsk Institute of Organic Chemistry SB RAS, Lavrentiev ave., 9, 630090 Novosibirsk, Russia
2	State Research Center of Virology and Biotechnology VECTOR, Rospotrebnadzor, 630559 Koltsovo, Russia
3	Laboratory of Chemical Physics Ufa Institute of Chemistry, Ufa Federal Research Center, RAS, Octyabrya pr., 71, 450054 Ufa, Russia
4	Department of Computational Biology, Sirius University of Science and Technology, Olympic Ave., 1, 354340 Sochi, Russia
5	Research Center “Digital Biodesign and Personalized Healthcare”, I.M. Sechenov First Moscow State Medical University, Trubetskaya str., 8/2, 119991 Moscow, Russia

In the present work we studied the antiviral activity of the home library of monoterpenoid derivatives using the pseudoviral systems of our development, which have glycoproteins of the SARS-CoV-2 virus strains Wuhan and Delta on their surface. We found that borneol derivatives with a tertiary nitrogen atom can exhibit activity at the early stages of viral replication. In order to search for potential binding sites of ligands with glycoprotein, we carried out additional biological tests to study the inhibition of the re-receptor-binding domain of protein S. For the compounds that showed activity on the pseudoviral system, a study using three strains of the infectious SARS-CoV-2 virus was carried out. As a result, two leader compounds were found that showed activity on the Wuhan, Delta, and Omicron strains. Based on the biological results, we searched for the potential binding site of the leader compounds using molecular dynamics and molecular docking methods. We suggested that the compounds can bind in conserved regions of the central helices and/or heptad repeats of glycoprotein S of SARS-CoV-2 viruses.

Yarovaya O.I. , Shcherbakov D.N. , Borisevich S.S. , Sokolova A.S. , Gureev M.A. , Khamitov E.M. , Rudometova N.B. , Zybkina A.V. , Mordvinova E.D. , Zaykovskaya A.V. , Rogachev A.D. , Pyankov O.V. , Maksyutov R.A. , Salakhutdinov N.F.
Borneol Ester Derivatives as Entry Inhibitors of a Wide Spectrum of SARS-CoV-2 Viruses
Viruses. 2022. V.14. N6. 1295 :1-21. DOI: 10.3390/v14061295 WOS Scopus CAPlus PMID OpenAlex

Поступила в редакцию:	17 апр. 2022 г.
Принята к публикации:	10 июн. 2022 г.
Опубликована в печати:	14 июн. 2022 г.

Web of science:	WOS:000816661400001
Scopus:	2-s2.0-85132563097
Chemical Abstracts:	2022:1656935
PMID (PubMed):	35746766
OpenAlex:	W4282921295

БД	Цитирований
OpenAlex	26
Web of science	23
Scopus	26