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Camphecene and ginsamide: dynamics of potential interactions with the influenza virus M2 channel

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Abstract

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.

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Acknowledgements

The authors are grateful to the theoretical group “Quanta and Dynamics” (https://monrel.ru) for performing molecular docking.

Funding

The calculations were carried out within the State Assignment (subject No. 122031400255-3).

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Authors and Affiliations

  1. Ufa Institute of Chemistry, Ufa Federal Research Center, Russian Academy of Sciences, 71 prosp. Oktyabrya, 450054, Ufa, Russian Federation

    S. S. Borisevich

  2. I. M. Sechenov First Moscow State Medical University, Build. 2, 8 ul. Trubetskaya, 119991, Moscow, Russian Federation

    M. A. Gureev

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Correspondence to S. S. Borisevich.

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Dedicated to the memory of Academician of the Russian Academy of Sciences G. A. Tolstikov (1933–2013).

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, Vol. 72, No. 10, pp. 2548–2558, October, 2023.

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Borisevich, S.S., Gureev, M.A. Camphecene and ginsamide: dynamics of potential interactions with the influenza virus M2 channel. Russ Chem Bull 72, 2548–2558 (2023). https://doi.org/10.1007/s11172-023-4057-x

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