Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2021 Oct 10;22(20):10939.
doi: 10.3390/ijms222010939.

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

Mateusz Rzycki  1   2 , Aleksandra Kaczorowska  2 , Sebastian Kraszewski  2 , Dominik Drabik  2   3
Affiliations

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

Mateusz Rzycki et al. Int J Mol Sci. .

Abstract

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.

Keywords: antimicrobial; force field; gemini; membranes; molecular dynamics; parametrisation.

PubMed Disclaimer

Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
General scheme of Gemini structure classification presented on QAS-type spacer Gemini molecule.
Figure 2
Figure 2
Selected screenshots of the systems with incorporated molecules, (A) Ole, (B) tQS, (C) hQS.
Figure 3
Figure 3
Determined values of compressibility (KA) for membrane system with incorporated Gemini molecules.
Figure 4
Figure 4
Calculated values of bending rigidity for membrane systems with incorporated Gemini molecules.
Figure 5
Figure 5
Determined values of lateral diffusion (2D) for membrane systems with incorporated Gemini molecules.
Figure 6
Figure 6
Surface tension, which was determined for membrane systems after the incorporation of investigated Gemini molecules.
See this image and copyright information in PMC

References

    1. Bailey D.M., DeGrazia C.G., Hoff S.J., Schulenberg P.L., O’Connor J.R., Paris D.A., Slee A.M. Bispyridinamines: A new class of topical antimicrobial agents as inhibitors of dental plaque. J. Med. Chem. 2002;27:1457–1464. doi: 10.1021/jm00377a014. - DOI - PubMed
    1. Brycki B.E., Kowalczyk I.H., Szulc A., Kaczerewska O., Pakiet M. Multifunctional gemini surfactants: Structure, synthesis, properties and applications. Appl. Charact. Surfactants, Reza Najjar. 2017:97–155. doi: 10.5772/INTECHOPEN.68755. - DOI
    1. Hait S., Moulik S. Gemini surfactants: A distinct class of self-assembling molecules. Curr. Sci. 2002;82:1101–1111.
    1. Zana R. Dimeric and oligomeric surfactants. Behavior at interfaces and in aqueous solution: A review. Adv. Colloid Interface Sci. 2002;97:205–253. doi: 10.1016/S0001-8686(01)00069-0. - DOI - PubMed
    1. Koziróg A., Brycki B., Pielech-Przybylska K. Impact of cationic and neutral gemini surfactants on conidia and hyphal forms of Aspergillus brasiliensis. Int. J. Mol. Sci. 2018;19:873. doi: 10.3390/ijms19030873. - DOI - PMC - PubMed

MeSH terms

LinkOut - more resources