Next Article in Journal
Exosomal miRNAs as Potential Biomarkers to Monitor Phosphodiesterase 5 Inhibitor Induced Anti-Fibrotic Effects on CCl4 Treated Rats
Previous Article in Journal
Expanding the Clinical and Genetic Spectrum of RAB28-Related Cone-Rod Dystrophy: Pathogenicity of Novel Variants in Italian Families
Open AccessArticle

In Silico Selection and In Vitro Evaluation of New Molecules That Inhibit the Adhesion of Streptococcus mutans through Antigen I/II

1
Group of Investigation in Oral Health, Faculty of Dentistry, Antonio Nariño University, Av. Bolívar # 49 North-30, Armenia 630001, Quindío, Colombia
2
GYMOL Group, Faculty of Health Sciences, Quindío University, Street 12N, Armenia 630001, Quindío, Colombia
3
Oral Microbiology Laboratory, Faculty of Dentistry, University of Antioquia, 64 Street No. 52–59, Block 31, No. 216, Health Area, Medellin 050001, Antioquia, Colombia
4
GEPAMOL Group Faculty of Health Sciences, Quindío University, Street 12N, Armenia 630001, Quindío, Colombia
5
School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, James Parsons Building 10.05C, Byrom Street, Liverpool L3 3AF, UK
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2021, 22(1), 377; https://doi.org/10.3390/ijms22010377
Received: 14 October 2020 / Revised: 26 November 2020 / Accepted: 3 December 2020 / Published: 31 December 2020
(This article belongs to the Section Molecular Microbiology)
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. View Full-Text
Keywords: Streptococcus mutans; adhesion proteins; antigen I/II; dental caries; structure-based virtual screening; molecular dynamics Streptococcus mutans; adhesion proteins; antigen I/II; dental caries; structure-based virtual screening; molecular dynamics
Show Figures

Graphical abstract

MDPI and ACS Style

Rivera-Quiroga, R.E.; Cardona, N.; Padilla, L.; Rivera, W.; Rocha-Roa, C.; Diaz De Rienzo, M.A.; Morales, S.M.; Martinez, M.C. In Silico Selection and In Vitro Evaluation of New Molecules That Inhibit the Adhesion of Streptococcus mutans through Antigen I/II. Int. J. Mol. Sci. 2021, 22, 377. https://doi.org/10.3390/ijms22010377

AMA Style

Rivera-Quiroga RE, Cardona N, Padilla L, Rivera W, Rocha-Roa C, Diaz De Rienzo MA, Morales SM, Martinez MC. In Silico Selection and In Vitro Evaluation of New Molecules That Inhibit the Adhesion of Streptococcus mutans through Antigen I/II. International Journal of Molecular Sciences. 2021; 22(1):377. https://doi.org/10.3390/ijms22010377

Chicago/Turabian Style

Rivera-Quiroga, Raúl E.; Cardona, Néstor; Padilla, Leonardo; Rivera, Wbeimar; Rocha-Roa, Cristian; Diaz De Rienzo, Mayri A.; Morales, Sandra M.; Martinez, María C. 2021. "In Silico Selection and In Vitro Evaluation of New Molecules That Inhibit the Adhesion of Streptococcus mutans through Antigen I/II" Int. J. Mol. Sci. 22, no. 1: 377. https://doi.org/10.3390/ijms22010377

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Search more from Scilit
 
Search
Back to TopTop