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ЖУРНАЛЫ // Mendeleev Communications // Архив

Mendeleev Commun., 2025, том 35, выпуск 2, страницы 148–151 (Mi mendc19)

Communications

Mechanisms of action of the antibiotic ciprofloxacin on the DNA-binding protein Dps detected by molecular modeling techniques

K. B. Tereshkinaa, E. V. Tereshkina, V. V. Kovalenkoa, Yu. F. Krupyanskiia, N. G. Loikob

a N. N. Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences, 119991 Moscow, Russian Federation
b Federal Research Centre ‘Fundamentals of Biotechnology’ of the Russian Academy of Sciences, 119071 Moscow, Russian Federation


Аннотация: A comprehensive analysis of the effect of the antibiotic ciprofloxacin on the DNA-binding protein Dps of the bacterium Escherichia coli was carried out using three molecular modeling methods: docking, umbrella sampling for calculating mean force potential profiles and classical molecular dynamics. It was shown that ciprofloxacin can penetrate into the internal cavity of the protein, as well as adsorb to the surface, reducing the ability of the N-termini to bind DNA.

Ключевые слова: DNA-binding protein Dps, antibiotic ciprofloxacin, docking, classical molecular dynamics, umbrella sampling, mean force potential profiles, free energy.

Поступила в редакцию: 08.07.2024
Принята в печать: 13.09.2024

Язык публикации: английский

DOI: 10.71267/mencom.7567



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