Changes in Ion Concentrations upon the Binding of Short Polyelectrolytes on Phospholipid Bilayers: Computer Study Addressing Interesting Physiological Consequences

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F22%3A00561367" target="_blank" >RIV/67985858:_____/22:00561367 - isvavai.cz</a>

Alternative codes found

RIV/00216208:11310/22:10450574

Result on the web

<a href="https://www.mdpi.com/2073-4360/14/17/3634/htm" target="_blank" >https://www.mdpi.com/2073-4360/14/17/3634/htm</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/polym14173634" target="_blank" >10.3390/polym14173634</a>

Result language

angličtina

Original language name

Changes in Ion Concentrations upon the Binding of Short Polyelectrolytes on Phospholipid Bilayers: Computer Study Addressing Interesting Physiological Consequences

Original language description

This computer study was inspired by the experimental observation of Y. Qian et al. published in ACS Applied Materials and Interfaces, 2018 that the short positively charged beta-peptide chains and their oligomeric analogues efficiently suppress severe medical problems caused by antimicrobial drug-resistant bacteria despite them not penetrating the bacterial membrane. Our coarse-grained molecular dynamics (dissipative particle dynamics) simulations confirm the tentative explanation of the authors of the experimental study that the potent antimicrobial activity is a result of the entropically driven release of divalent ions (mainly magnesium ions essential for the proper biological function of bacteria) into bulk solution upon the electrostatic binding of beta-peptides to the bacterial membrane. The study shows that in solutions containing cations Na+, Ca2+ and Mg2+, and anions Cl-, the divalent cations preferentially concentrate close to the membrane and neutralize the negative charge. Upon the addition of positively charged oligomer chains (models of beta-peptides and their analogues), the oligomers electrostatically bind to the membrane replacing divalent ions, which are released into bulk solvent. Our simulations indicate that the entropy of small ions (which controls the behavior of synthetic polyelectrolyte solutions) plays an important role in this and also in other similar biologically important systems.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10404 - Polymer science

Project

<a href="/en/project/GA20-01233S" target="_blank" >GA20-01233S: Rational design of advanced soft functional materials guided by advanced solid-state NMR spectroscopy and high-performance electron microscopy</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2022

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Polymers

ISSN

2073-4360

e-ISSN

2073-4360

Volume of the periodical

14

Issue of the periodical within the volume

17

Country of publishing house

CH - SWITZERLAND

Number of pages

19

Pages from-to

3634

UT code for WoS article

000851681900001

EID of the result in the Scopus database

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