Mechanisms of Interaction of Escherichia coli Biopolymers with 4-Hexylresorcinol

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.