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Mechanisms of Interaction of Escherichia coli Biopolymers with 4-Hexylresorcinol

  • ON THE 100th ANNIVERSARY OF THE BIRTH OF ACADEMICIAN V.I. GOLDANSKY
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Abstract

In this study, molecular modeling is used to study the interaction of the autoregulatory factor of bacteria, a chemical analog of the inducers of anabiosis of 4-hexylresorcinol (4HR), with the outer and inner membranes, the porin protein, peptidoglycan, DNA, and the DNA stabilizing protein Dps of the Escherichia coli (E. coli) bacterium. The concentration dependence and molecular mechanisms of the interaction of 4HR with cell polymers are studied by molecular dynamics in the full-atomic approximation. The spatial and energy characteristics of 4HR complexes with various cellular components are obtained. Using principal component analysis, the characteristics of DNA and the DNA-binding Dps protein are determined under conditions of various 4HR complexes. The obtained results, which are consistent with the experimental data, allow a deeper understanding of the processes that occur during the protection of the bacterial cell at the level of the envelope and the preservation of DNA by nucleoid proteins.

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Funding

This study was carried out as part of a state task of the Ministry of Education and Science of Russia on the topic FFZE-2022-0011 (registration numbers 122040400089-6 and 122040800164-6).

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Authors and Affiliations

  1. Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences, Moscow, Russia

    E. V. Tereshkin, K. B. Tereshkina, N. G. Loiko, A. A. Generalova, V. V. Kovalenko & Yu. F. Krupyanskii

  2. Federal Research Center “Fundamentals of Biotechnology” Russian Academy of Sciences, Moscow, Russia

    N. G. Loiko

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  1. E. V. Tereshkin
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  2. K. B. Tereshkina
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  3. N. G. Loiko
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  5. V. V. Kovalenko
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Correspondence to E. V. Tereshkin.

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Tereshkin, E.V., Tereshkina, K.B., Loiko, N.G. et al. Mechanisms of Interaction of Escherichia coli Biopolymers with 4-Hexylresorcinol. Russ. J. Phys. Chem. B 17, 608–619 (2023). https://doi.org/10.1134/S1990793123030132

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