Molecular modeling study of antibacterial molecules on nylon 6,6 surfaces

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27640%2F21%3A10242197" target="_blank" >RIV/61989100:27640/21:10242197 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27710/21:10242197 RIV/61989100:27740/21:10242197

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S2214785319342518" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2214785319342518</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.matpr.2019.12.221" target="_blank" >10.1016/j.matpr.2019.12.221</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Molecular modeling study of antibacterial molecules on nylon 6,6 surfaces

Popis výsledku v původním jazyce

Present study is focused on the molecular modeling of various compounds serving as antibacterial agents - nystatin (NYS), chlorhexidine (CH), and dodecyltrimethylammonium bromide (DTAB) - on ideal and imperfect, i.e. containing surface defects, (100) and (010) surfaces of nylon 6,6 nanofibers. The study was performed in the Materials Studio/Forcite modeling environment using COMPASS force field. After successful validation of modeling strategy, interactions between the molecule and the surface were monitored. Also the movement of the molecules over the surface was simulated under normal conditions (atmospheric pressure and temperature 25 oC). NYS exhibits the strongest attractive interaction with nylon 6,6 while the weakest interaction was observed in the case of DTAB/nylon 6,6 models. The study revealed importance of size and shape of antibacterial molecules on the interaction. Significantly stronger interaction between DTAB and the imperfect nylon 6,6 surface were observed in comparison with the ideal surface. The diffusion coefficients of single antibacterial molecules were determined on each surface and compared with diffusion coefficients obtained from the models containing higher number of molecules. The results can be used for further experimental research on nonwoven textile prepared from the surface-modified nylon 6,6 nanofibers in various applications where the antibacterial properties are needed.

Název v anglickém jazyce

Molecular modeling study of antibacterial molecules on nylon 6,6 surfaces

Popis výsledku anglicky

Present study is focused on the molecular modeling of various compounds serving as antibacterial agents - nystatin (NYS), chlorhexidine (CH), and dodecyltrimethylammonium bromide (DTAB) - on ideal and imperfect, i.e. containing surface defects, (100) and (010) surfaces of nylon 6,6 nanofibers. The study was performed in the Materials Studio/Forcite modeling environment using COMPASS force field. After successful validation of modeling strategy, interactions between the molecule and the surface were monitored. Also the movement of the molecules over the surface was simulated under normal conditions (atmospheric pressure and temperature 25 oC). NYS exhibits the strongest attractive interaction with nylon 6,6 while the weakest interaction was observed in the case of DTAB/nylon 6,6 models. The study revealed importance of size and shape of antibacterial molecules on the interaction. Significantly stronger interaction between DTAB and the imperfect nylon 6,6 surface were observed in comparison with the ideal surface. The diffusion coefficients of single antibacterial molecules were determined on each surface and compared with diffusion coefficients obtained from the models containing higher number of molecules. The results can be used for further experimental research on nonwoven textile prepared from the surface-modified nylon 6,6 nanofibers in various applications where the antibacterial properties are needed.

Druh

D - Stať ve sborníku

CEP obor

—

OECD FORD obor

21001 - Nano-materials (production and properties)

Projekt

<a href="/cs/project/LQ1602" target="_blank" >LQ1602: IT4Innovations excellence in science</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název statě ve sborníku

Materials Today: Proceedings. Volume 37, Part 1

ISBN

—

ISSN

2214-7853

e-ISSN

2214-7853

Počet stran výsledku

8

Strana od-do

5-12

Název nakladatele

Elsevier

Místo vydání

Londýn

Místo konání akce

Ostrava

Datum konání akce

13. 5. 2019

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

000614126700002