دورية أكاديمية
A Systematic Approach: Molecular Dynamics Study and Parametrisation of Gemini Type Cationic Surfactants
| العنوان: | A Systematic Approach: Molecular Dynamics Study and Parametrisation of Gemini Type Cationic Surfactants |
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| المؤلفون: | Mateusz Rzycki, Aleksandra Kaczorowska, Sebastian Kraszewski, Dominik Drabik |
| المصدر: | International Journal of Molecular Sciences, Vol 22, Iss 20, p 10939 (2021) |
| بيانات النشر: | MDPI AG, 2021. |
| سنة النشر: | 2021 |
| المجموعة: | LCC:Biology (General) LCC:Chemistry |
| مصطلحات موضوعية: | gemini, molecular dynamics, force field, parametrisation, antimicrobial, membranes, Biology (General), QH301-705.5, Chemistry, QD1-999 |
| الوصف: | 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. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 1422-0067 1661-6596 |
| Relation: | https://www.mdpi.com/1422-0067/22/20/10939; https://doaj.org/toc/1661-6596; https://doaj.org/toc/1422-0067 |
| DOI: | 10.3390/ijms222010939 |
| URL الوصول: | https://doaj.org/article/753cfe7c001543b5a18e7489cd8d0d29 |
| رقم الأكسشن: | edsdoj.753cfe7c001543b5a18e7489cd8d0d29 |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 14220067 16616596 |
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| DOI: | 10.3390/ijms222010939 |