Raul Eduardo Rivera Quiroga
In Silico Selection and In Vitro Evaluation of New Molecules That Inhibit the Adhesion of <i>Streptococcus mutants</i> through Antigen I/II
Eduardo Rivera Quiroga, Raul; Cardona, Nestor; Padilla, Leonardo; Rivera, Wbeimar; C., Rocha-Roa,; Alejandra Diaz De Rienzo, Mayri; Milena Morales Uchima, Sandra; C. Martinez, María
Authors
Nestor Cardona
Leonardo Padilla
Wbeimar Rivera
Rocha-Roa, C.
Dr Alejandra Diaz De Rienzo M.A.DiazDeRienzo@salford.ac.uk
Lecturer in Biomedicine
Sandra Milena Morales Uchima
María C. Martinez
Abstract
Streptococcus mutans is the main early colonizing cariogenic bacteria because it recognizes salivary pellicle receptors. The Antigen I/II (Ag I/II) of S. mutans is among the most important adhesins in this process, and is involved in the adhesion to the tooth surface and the bacterial co-aggregation in the early stage of biofilm formation. However, this protein has not been used as a target in a virtual strategy search for inhibitors. Based on the predicted binding affinities, drug-like properties and toxicity, molecules were selected and evaluated for their ability to reduce S. mutans adhesion. A virtual screening of 883,551 molecules was conducted; cytotoxicity analysis on fibroblast cells, S. mutans adhesion studies, scanning electron microscopy analysis for bacterial integrity and molecular dynamics simulation were also performed. We found three molecules ZINC19835187 (ZI-187), ZINC19924939 (ZI-939) and ZINC19924906 (ZI-906) without cytotoxic activity, which inhibited about 90% the adhesion of S. mutans to polystyrene microplates. Molecular dynamic simulation by 300 nanoseconds showed stability of the interaction between ZI-187 and Ag I/II (PDB: 3IPK). This work provides new molecules that targets Ag I/II and have the capacity to inhibit in vitro the S. mutans adhesion on polystyrene microplates.
Citation
Eduardo Rivera Quiroga, R., Cardona, N., Padilla, L., Rivera, W., C., R., Alejandra Diaz De Rienzo, M., … C. Martinez, M. (2020). In Silico Selection and In Vitro Evaluation of New Molecules That Inhibit the Adhesion of Streptococcus mutants through Antigen I/II. International Journal of Molecular Sciences, 22(1), https://doi.org/10.3390/ijms22010377
Journal Article Type | Article |
---|---|
Publication Date | Dec 31, 2020 |
Deposit Date | Aug 24, 2023 |
Publicly Available Date | Aug 29, 2023 |
Journal | International Journal of Molecular Sciences |
Print ISSN | 1661-6596 |
Publisher | MDPI |
Peer Reviewed | Peer Reviewed |
Volume | 22 |
Issue | 1 |
DOI | https://doi.org/10.3390/ijms22010377 |
Files
Published Version
(5.3 Mb)
PDF
Publisher Licence URL
http://creativecommons.org/licenses/by/4.0/
You might also like
Surfactants: physicochemical interactions with biological macromolecules.
(2021)
Journal Article
The effect of sophorolipids against microbial biofilms on medical-grade silicone
(2020)
Journal Article
Downloadable Citations
About USIR
Administrator e-mail: library-research@salford.ac.uk
This application uses the following open-source libraries:
SheetJS Community Edition
Apache License Version 2.0 (http://www.apache.org/licenses/)
PDF.js
Apache License Version 2.0 (http://www.apache.org/licenses/)
Font Awesome
SIL OFL 1.1 (http://scripts.sil.org/OFL)
MIT License (http://opensource.org/licenses/mit-license.html)
CC BY 3.0 ( http://creativecommons.org/licenses/by/3.0/)
Powered by Worktribe © 2024
Advanced Search