In silico toxicity and immunological interactions of components of calcium silicate-based and epoxy resin-based endodontic sealers
© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature..
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.
| Medienart: |
E-Artikel |
|---|
| Erscheinungsjahr: |
2024 |
|---|---|
| Erschienen: |
2024 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:28 |
|---|---|
| Enthalten in: |
Clinical oral investigations - 28(2024), 2 vom: 14. Feb., Seite 148 |
| Sprache: |
Englisch |
|---|
| Beteiligte Personen: |
Malta, Cristiana Pereira [VerfasserIn] |
|---|
| Links: |
|---|
| Anmerkungen: |
Date Completed 15.02.2024 Date Revised 26.02.2024 published: Electronic Citation Status MEDLINE |
|---|
| doi: |
10.1007/s00784-024-05548-y |
|---|
| funding: |
|
|---|---|
| Förderinstitution / Projekttitel: |
|
| PPN (Katalog-ID): |
NLM368439097 |
|---|
| LEADER | 01000caa a22002652 4500 | ||
|---|---|---|---|
| 001 | NLM368439097 | ||
| 003 | DE-627 | ||
| 005 | 20240229155304.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 240214s2024 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1007/s00784-024-05548-y |2 doi | |
| 028 | 5 | 2 | |a pubmed24n1306.xml |
| 035 | |a (DE-627)NLM368439097 | ||
| 035 | |a (NLM)38353803 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 100 | 1 | |a Malta, Cristiana Pereira |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a In silico toxicity and immunological interactions of components of calcium silicate-based and epoxy resin-based endodontic sealers |
| 264 | 1 | |c 2024 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a ƒaComputermedien |b c |2 rdamedia | ||
| 338 | |a ƒa Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Date Completed 15.02.2024 | ||
| 500 | |a Date Revised 26.02.2024 | ||
| 500 | |a published: Electronic | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a © 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature. | ||
| 520 | |a 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 | ||
| 520 | |a 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 | ||
| 520 | |a 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 | ||
| 520 | |a 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 | ||
| 520 | |a 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 | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Computer simulation | |
| 650 | 4 | |a Molecular docking simulation | |
| 650 | 4 | |a Root canal filling materials | |
| 650 | 4 | |a Toxicity | |
| 650 | 7 | |a calcium silicate |2 NLM | |
| 650 | 7 | |a S4255P4G5M |2 NLM | |
| 650 | 7 | |a dibenzylamine |2 NLM | |
| 650 | 7 | |a 3G0YFX01C6 |2 NLM | |
| 650 | 7 | |a Epoxy Resins |2 NLM | |
| 650 | 7 | |a bisphenol A |2 NLM | |
| 650 | 7 | |a MLT3645I99 |2 NLM | |
| 650 | 7 | |a Root Canal Filling Materials |2 NLM | |
| 650 | 7 | |a Benzylamines |2 NLM | |
| 650 | 7 | |a Benzhydryl Compounds |2 NLM | |
| 650 | 7 | |a Silicates |2 NLM | |
| 650 | 7 | |a Phenols |2 NLM | |
| 650 | 7 | |a Calcium Compounds |2 NLM | |
| 700 | 1 | |a Barcelos, Raquel Cristine Silva |e verfasserin |4 aut | |
| 700 | 1 | |a Fernandes, Pâmella Schramm |e verfasserin |4 aut | |
| 700 | 1 | |a Martins, Mirkos Ortiz |e verfasserin |4 aut | |
| 700 | 1 | |a Sagrillo, Michele Rorato |e verfasserin |4 aut | |
| 700 | 1 | |a Bier, Carlos Alexandre Souza |e verfasserin |4 aut | |
| 700 | 1 | |a Morgental, Renata Dornelles |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Clinical oral investigations |d 1998 |g 28(2024), 2 vom: 14. Feb., Seite 148 |w (DE-627)NLM094938687 |x 1436-3771 |7 nnns |
| 773 | 1 | 8 | |g volume:28 |g year:2024 |g number:2 |g day:14 |g month:02 |g pages:148 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.1007/s00784-024-05548-y |3 Volltext |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a GBV_NLM | ||
| 951 | |a AR | ||
| 952 | |d 28 |j 2024 |e 2 |b 14 |c 02 |h 148 | ||