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A Systematic Approach: Molecular Dynamics Study and Parametrisation of Gemini Type Cationic Surfactants

The spreading of antibiotic-resistant bacteria strains is one of the most serious problem in medicine to struggle nowadays. This triggered the development of alternative antimicrobial agents in recent years. One of such group is Gemini surfactants which are massively synthesised in various structura...

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Autores principales: Rzycki, Mateusz, Kaczorowska, Aleksandra, Kraszewski, Sebastian, Drabik, Dominik
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8536075/
https://www.ncbi.nlm.nih.gov/pubmed/34681599
http://dx.doi.org/10.3390/ijms222010939
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author Rzycki, Mateusz
Kaczorowska, Aleksandra
Kraszewski, Sebastian
Drabik, Dominik
author_facet Rzycki, Mateusz
Kaczorowska, Aleksandra
Kraszewski, Sebastian
Drabik, Dominik
author_sort Rzycki, Mateusz
collection PubMed
description The spreading of antibiotic-resistant bacteria strains is one of the most serious problem in medicine to struggle nowadays. This triggered the development of alternative antimicrobial agents in recent years. One of such group is Gemini surfactants which are massively synthesised in various structural configurations to obtain the most effective antibacterial properties. Unfortunately, the comparison of antimicrobial effectiveness among different types of Gemini agents is unfeasible since various protocols for the determination of Minimum Inhibitory Concentration are used. In this work, we proposed alternative, computational, approach for such comparison. We designed a comprehensive database of 250 Gemini surfactants. Description of structure parameters, for instance spacer type and length, are included in the database. We parametrised modelled molecules to obtain force fields for the entire Gemini database. This was used to conduct in silico studies using the molecular dynamics to investigate the incorporation of these agents into model E. coli inner membrane system. We evaluated the effect of Gemini surfactants on structural, stress and mechanical parameters of the membrane after the agent incorporation. This enabled us to select four most likely membrane properties that could correspond to Gemini’s antimicrobial effect. Based on our results we selected several types of Gemini spacers which could demonstrate a particularly strong effect on the bacterial membranes.
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spelling pubmed-85360752021-10-23 A Systematic Approach: Molecular Dynamics Study and Parametrisation of Gemini Type Cationic Surfactants Rzycki, Mateusz Kaczorowska, Aleksandra Kraszewski, Sebastian Drabik, Dominik Int J Mol Sci Article The spreading of antibiotic-resistant bacteria strains is one of the most serious problem in medicine to struggle nowadays. This triggered the development of alternative antimicrobial agents in recent years. One of such group is Gemini surfactants which are massively synthesised in various structural configurations to obtain the most effective antibacterial properties. Unfortunately, the comparison of antimicrobial effectiveness among different types of Gemini agents is unfeasible since various protocols for the determination of Minimum Inhibitory Concentration are used. In this work, we proposed alternative, computational, approach for such comparison. We designed a comprehensive database of 250 Gemini surfactants. Description of structure parameters, for instance spacer type and length, are included in the database. We parametrised modelled molecules to obtain force fields for the entire Gemini database. This was used to conduct in silico studies using the molecular dynamics to investigate the incorporation of these agents into model E. coli inner membrane system. We evaluated the effect of Gemini surfactants on structural, stress and mechanical parameters of the membrane after the agent incorporation. This enabled us to select four most likely membrane properties that could correspond to Gemini’s antimicrobial effect. Based on our results we selected several types of Gemini spacers which could demonstrate a particularly strong effect on the bacterial membranes. MDPI 2021-10-10 /pmc/articles/PMC8536075/ /pubmed/34681599 http://dx.doi.org/10.3390/ijms222010939 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Rzycki, Mateusz
Kaczorowska, Aleksandra
Kraszewski, Sebastian
Drabik, Dominik
A Systematic Approach: Molecular Dynamics Study and Parametrisation of Gemini Type Cationic Surfactants
title A Systematic Approach: Molecular Dynamics Study and Parametrisation of Gemini Type Cationic Surfactants
title_full A Systematic Approach: Molecular Dynamics Study and Parametrisation of Gemini Type Cationic Surfactants
title_fullStr A Systematic Approach: Molecular Dynamics Study and Parametrisation of Gemini Type Cationic Surfactants
title_full_unstemmed A Systematic Approach: Molecular Dynamics Study and Parametrisation of Gemini Type Cationic Surfactants
title_short A Systematic Approach: Molecular Dynamics Study and Parametrisation of Gemini Type Cationic Surfactants
title_sort systematic approach: molecular dynamics study and parametrisation of gemini type cationic surfactants
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8536075/
https://www.ncbi.nlm.nih.gov/pubmed/34681599
http://dx.doi.org/10.3390/ijms222010939
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