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

被引:3
作者
Malta, Cristiana Pereira [1 ]
Barcelos, Raquel Cristine Silva [1 ]
Fernandes, Pamella Schramm [2 ]
Martins, Mirkos Ortiz [2 ]
Sagrillo, Michele Rorato [2 ]
Bier, Carlos Alexandre Souza [1 ]
Morgental, Renata Dornelles [1 ]
机构
[1] Univ Fed Santa Maria UFSM, Grad Program Dent Sci, Ave Roraima 1000,Predio 26F Odontol, BR-97105900 Santa Maria, RS, Brazil
[2] Univ Franciscana UFN, Grad Program Nanosci, Rua Andradas 1614, BR-97010030 Santa Maria, RS, Brazil
关键词
Root canal filling materials; Toxicity; Computer simulation; Molecular docking simulation; ROOT-CANAL SEALERS; CYTOTOXICITY; GENOTOXICITY; ACCURACY; DOCKING; DAMAGE;
D O I
10.1007/s00784-024-05548-y
中图分类号
R78 [口腔科学];
学科分类号
1003 ;
摘要
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-1 beta, IL-6, IL-8, IL-10 and TNF-alpha) 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.
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页数:10
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