Camphecene and Ginsamide: Dynamics of Potential Interactions with the Influenza Virus M2 Channel | Sciact - CRIS-system of Boreskov Institute of Catalysis

Camphecene and Ginsamide: Dynamics of Potential Interactions with the Influenza Virus M2 Channel Full article

Journal

Russian Chemical Bulletin
ISSN: 1066-5285 , E-ISSN: 1573-9171

Output data

Year: 2023, Volume: 72, Number: 10, Pages: 2548-2558 Pages count : 11

Tags

camphecene, ginsamide, inhibitors of the infl uenza virus M2 channel, molecular docking, molecular dynamics simulations

Authors

Borisevich S.S. ¹ , Gureev M.A. ²

Affiliations

1	Ufa Institute of Chemistry, Ufa Federal Research Center, Russian Academy of Sciences, 71 prosp. Oktyabrya, 450054 Ufa, Russian Federation
2	I.M. Sechenov First Moscow State Medical University, Build. 2, 8 ul. Trubetskaya, 119991 Moscow, Russian Federation

The structure of the full-size M2 channel of influenza virus generated using neural networks and homology modeling was considered. The binding potential of camphecene and ginsamide in the active cavity of the M2 channel filled by amantadine was evaluated. The dynamics of the resulting ligand—protein complexes was simulated. The calculations revealed the presence of ligand—protein contacts stable over the simulation time. The acceptability of existence of complexes of the M2 channel with camphecene and ginsamide in the active site and, as a result, the possibility of a synergistic effect in the inhibition of the influenza virus was hypothesized.

Borisevich S.S. , Gureev M.A.
Camphecene and Ginsamide: Dynamics of Potential Interactions with the Influenza Virus M2 Channel
Russian Chemical Bulletin. 2023. V.72. N10. P.2548-2558.

Борисевич С.С. , Гуреев М.А.
Камфецин и гинсамид: динамика потенциальных взаимодействий с каналом M2 в ируса гриппа
Известия Академии наук СССР. Серия химическая (с 1991 г. Известия Академии наук. Серия химическая). 2023. Т.72. №10. С.2548-2558.

Submitted:	Apr 4, 2023
Accepted:	Jul 9, 2023

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