CLAY MINERALS AS HOST MATRICES FOR DIFFERENT ANTIMICROBIAL AGENTS: THEORETICAL STUDY

1 HLAVÁČ Dominik
Institution:
1 VŠB - TECHNICAL UNIVERSITY OF OSTRAVA, 17. listopadu 15, 708 33 Ostrava - Poruba, Czech Republic, dominik.hlavac@vsb.cz.
Conference:
7th International Conference on Nanomaterials - Research & Application, Hotel Voronez I, Brno, Czech Republic, EU, October 14th - 16th 2015
Proceedings:
Proceedings 7th International Conference on Nanomaterials - Research & Application
Pages:
483-488
ISBN:
978-80-87294-59-8
ISSN:
2694-930X
Published:
11th January 2016
Proceedings of the conference were published in Web of Science and Scopus.
Metrics:
29 views / 7 downloads
Abstract

This work is focused on exploration of capability of zero charged clay minerals kaolinite and pyrophyllite to carry antibacterial chlorhexidine and antifungal nystatin, respectively. Investigation of host-guest interaction was based on force field molecular dynamics which was performed on model surfaces in periodic boundary conditions. Comparison of mean binding energies was used in selection of appropriate matrix and improvement of antibacterial activity was estimated on the basis of available experimental data. Further investigation included calculation of mean square displacements of antimicrobial agents in order to estimate their diffusion over the surface and thus make an estimation of adsorption rate. Finally, differences of guest’s shape were observed on the basis of structural characteristic - radius of gyration.

Keywords: molecular dynamics, chlorhexidine, nystatin, kaolinite, pyrophyllite
Scroll to Top