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In silico toxicity and immunological interactions of components of calcium silicate-based and epoxy resin-based endodontic sealers

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Abstract

Objectives

The present study aimed to determine in silico toxicity predictions of test compounds from hydraulic calcium silicate-based sealers (HCSBS) and AH Plus and computationally simulate the interaction between these substances and mediators of periapical inflammation via molecular docking.

Materials and Methods

All chemical information of the test compounds was obtained from the PubChem site. Predictions for bioavailability and toxicity analyses were determined by the Molinspiration Cheminformatics, pkCSM, ProTox-II and OSIRIS Property Explorer platforms. Molecular docking was performed using the Autodock4 AMDock v.1.5.2 program to analyse interactions between proteins (IL-1β, IL-6, IL-8, IL-10 and TNF-α) and ligands (calcium silicate hydrate, zirconium oxide, bisphenol-A epoxy resin, dibenzylamine, iron oxide and calcium tungstate) to establish the affinity and bonding mode between systems.

Results

Bisphenol-A epoxy resin had the lowest maximum dose tolerated in humans and was the test compound with the largest number of toxicological properties (hepatotoxicity, carcinogenicity and irritant). All systems had favourable molecular docking. However, the ligands bisphenol-A epoxy resin and dibenzylamine had the greatest affinity with the cytokines tested.

Conclusion

In silico predictions and molecular docking pointed the higher toxicity and greater interaction with mediators of periapical inflammation of the main test compounds from AH Plus compared to those from HCSBS.

Clinical Relevance

This is the first in silico study involving endodontic materials and may serve as the basis for further research that can generate more data, producing knowledge on the interference of each chemical compound in the composition of different root canal sealers.

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Acknowledgements

The authors are grateful to the Graduate Program in Nanosciences (Universidade Franciscana—Santa Maria, RS, Brazil) for support.

Funding

No funding was obtained for this study.

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Authors and Affiliations

  1. Graduate Program in Dental Sciences, Universidade Federal de Santa Maria - UFSM, Av. Roraima 1000, Bairro Camobi, Prédio 26F (Odontologia), Santa Maria, RS, 97105-900, Brazil

    Cristiana Pereira Malta, Raquel Cristine Silva Barcelos, Carlos Alexandre Souza Bier & Renata Dornelles Morgental

  2. Graduate Program in Nanosciences, Universidade Franciscana - UFN, Rua dos Andradas 1614, Bairro Centro, Santa Maria, RS, 97010-030, Brazil

    Pâmella Schramm Fernandes, Mirkos Ortiz Martins & Michele Rorato Sagrillo

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  1. Cristiana Pereira Malta
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Contributions

Cristiana Pereira Malta: conceptualization; data curation; formal analysis; investigation; methodology; validation; visualization; writing—original draft. Raquel Cristine Silva Barcelos: data curation; formal analysis; visualization; writing—review and editing. Pâmella Schramm Fernandes: data curation; formal analysis; methodology; software; validation. Mirkos Ortiz Martins: data curation; formal analysis; methodology; software; validation. Michele Rorato Sagrillo: conceptualization; project administration; supervision; visualization; writing—review and editing. Carlos Alexandre Souza Bier: conceptualization; project administration; supervision; visualization; writing—review and editing. Renata Dornelles Morgental: conceptualization; project administration; supervision; visualization; writing—review and editing.

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Correspondence to Cristiana Pereira Malta.

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Malta, C.P., Barcelos, R.C.S., Fernandes, P.S. et al. In silico toxicity and immunological interactions of components of calcium silicate-based and epoxy resin-based endodontic sealers. Clin Oral Invest 28, 148 (2024). https://doi.org/10.1007/s00784-024-05548-y

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