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In silico selection and in vitro evaluation of new molecules that inhibit the adhesion of Streptococcus mutans through Antigen I/II

Rivera Quiroga, R, Cardona, N, Padilla, L, Rivera, W, Rocha Roa, C, Diaz, M, Morales, S and Martinez, M (2020) 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, 22 (1). ISSN 1422-0067

In Silico Selection and In Vitro Evaluation of New Molecules That Inhibit the Adhesion of Streptococcus mutans through Antigen I II.pdf - Published Version
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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 one of 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 have 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.

Item Type: Article
Uncontrolled Keywords: 0399 Other Chemical Sciences, 0604 Genetics, 0699 Other Biological Sciences
Subjects: Q Science > QH Natural history > QH301 Biology
R Medicine > RM Therapeutics. Pharmacology
Divisions: Pharmacy & Biomolecular Sciences
Publisher: MDPI AG
Date Deposited: 08 Dec 2020 12:42
Last Modified: 22 Aug 2022 16:00
DOI or Identification number: 10.3390/ijms22010377
URI: https://researchonline.ljmu.ac.uk/id/eprint/14149

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