Mechanisms of Interaction of Escherichia coli Biopolymers with 4-Hexylresorcinol

• Published in: Russian journal of physical chemistry. B Vol. 17; no. 3; pp. 608 - 619
• Main Authors: Tereshkin, E. V., Tereshkina, K. B., Loiko, N. G., Generalova, A. A., Kovalenko, V. V., Krupyanskii, Yu. F.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01-06-2023; Springer Nature B.V
• Subjects: Biopolymers; Chemistry; Chemistry and Materials Science; Coliforms; E coli; Molecular dynamics; ON THE 100th ANNIVERSARY OF THE BIRTH OF ACADEMICIAN V.I. GOLDANSKY; Physical Chemistry; Principal components analysis; Proteins; Dps protein; molecular modeling; 4-hexylresorcinol; DNA; linear interaction energy
• ISSN: 1990-7931; 1990-7923
• DOI: 10.1134/S1990793123030132

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.