Anti-Orthopoxvirus Activity of Amantadine and Rimantadine Derivatives—In Vitro Testing and Molecular Modeling | Sciact - CRIS-система Института катализа

Anti-Orthopoxvirus Activity of Amantadine and Rimantadine Derivatives—In Vitro Testing and Molecular Modeling Научная публикация

Журнал

Chemistry
, E-ISSN: 2624-8549

Вых. Данные

Год: 2025, Том: 7, Номер: 2, Номер статьи : 34, Страниц : 19 DOI: 10.3390/chemistry7020034

Ключевые слова

adamantane; amides; antiviral activity; orthopoxvirus; membrane viral protein p37; molecular docking; molecular dynamic

Авторы

Moskalev Ivan A. ¹ , Akishina Ekaterina A. ² , Dikusar Evgenij A. ² , Yarovaya Olga I. ³ , Borisevich Sophia S. ¹ , Khamitov Edward M. ⁴ , Fedorov Alexey Yu. ¹ , Arkhipov Sergey G. ¹ , Bormotov Nikolay I. ⁵ , Serova Olga A. ⁵ , Shishkina Larisa N. ⁵ , Potkin Vladimir I. ² , Salakhutdinov Nariman F. ³

Организации

1	SRF “SKIF”, 630559 Koltsovo, Russia
2	Institute of Physical Organic Chemistry, National Academy of Sciences of Belarus, 220072 Minsk, Belarus;
3	Department of Medicinal Chemistry, N.N. Vorozhtsov Novosibirsk Institute of Organic Chemistry SB RAS, Lavrentyev av. 9, 630090 Novosibirsk, Russia
4	Laboratory of Physicochemical Methods of Analysis, Ufa Institute of Chemistry, Ufa Federal Research Centre of the Russian Academy of Sciences, 69 Prospekt Oktyabrya, 450054 Ufa, Russia
5	State Research Center of Virology and Biotechnology VECTOR, Rospotrebnadzor, 630559 Koltsovo, Russia

Информация о финансировании (4)

1	Министерство науки и высшего образования Российской Федерации (с 15 мая 2018)	FWUR-2024-0040
2	Министерство науки и высшего образования Российской Федерации (с 15 мая 2018)	FWUE-2025-0006
3	Министерство науки и высшего образования Российской Федерации (с 15 мая 2018)	FMRS-2023-0019 (123011300044-5)(075-01134-23-00)
4	Министерство науки и высшего образования Российской Федерации (с 15 мая 2018)

In 2022, the number of mpox cases spiked worldwide, leading to a surge in scientific research on members of the Orthopoxvirus genus and the discovery of new compounds exhibiting anti-orthopoxvirus activity. This work is devoted to the synthesis of compounds containing an adamantane fragment and the evaluation of their activity against the vaccinia virus, offering a possible mechanism of the antiviral action of the synthesized agents. Among all the studied adamantane derivatives, three compounds (2, 4, and 12) were found to demonstrate the highest antiviral activity, with the most promising compound 2 (N-(adamantan-1-yl)isonicotinamide) having the lowest toxicity level with a selectivity index (SI) of 115. The pharmacophoric profiles of these compounds are similar to the pharmacophoric profile of tecovirimat, an inhibitor of the membrane viral protein p37. Analysis of the results of molecular modeling suggests that the investigated compounds can inhibit the vaccinia virus by suppressing the phospholipase activity of membrane viral protein p37.

Moskalev I.A. , Akishina E.A. , Dikusar E.A. , Yarovaya O.I. , Borisevich S.S. , Khamitov E.M. , Fedorov A.Y. , Arkhipov S.G. , Bormotov N.I. , Serova O.A. , Shishkina L.N. , Potkin V.I. , Salakhutdinov N.F.
Anti-Orthopoxvirus Activity of Amantadine and Rimantadine Derivatives—In Vitro Testing and Molecular Modeling
Chemistry. 2025. V.7. N2. 34 :1-19. DOI: 10.3390/chemistry7020034 СКИФ ID

Поступила в редакцию:	14 янв. 2025 г.
Принята к публикации:	26 февр. 2025 г.
Опубликована online:	1 мар. 2025 г.

СКИФ ID:

3812

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