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<p>This study combined in-silico molecular docking with in-vitro cytocompatibility testing to evaluate the safety of cyanoacrylate adhesives. Molecular docking was performed for four cyanoacrylate monomers (ethyl, n-butyl, isoamyl, and 2-octyl) against key proteins associated with inflammation (IL-1β, IL-6, TNF-α, CRP), bone metabolism (BMP4), and tissue repair (NOTCH2, fibronectin). Docking scores and binding residues were analyzed using PyRx and BIOVIA Discovery Studio. Degradation products (formaldehyde, ethyl-2-cyanoacetate) were also evaluated. In-vitro cytocompatibility of isoamyl 2-cyanoacrylate was assessed on 3T3-L1 fibroblasts using MTT and LDH assays at concentrations of 25–200&#xa0;μg/mL over 24 and 48&#xa0;h. Docking scores ranged from –4 to –6&#xa0;kcal/mol, suggesting weak to moderate binding and low likelihood of interference with protein function. Longer-chain cyanoacrylates showed weaker binding compared to ethyl cyanoacrylate, indicating more favorable stability and lower toxicity. Degradation products demonstrated reduced binding, though ethyl-2-cyanoacetate showed comparatively higher affinities than formaldehyde. In-vitro assays revealed cell viabilities above the ISO 10993–5 threshold at clinically relevant concentrations, with mild cytotoxicity only at higher concentrations and longer exposures. The combined findings provide a molecular and cellular basis for their clinical use, suggesting that longer-chain cyanoacrylates are likely safer adhesives for denture applications.</p>

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A combined in-silico and in-vitro evaluation of cyanoacrylate-based dental materials as an adhesive for applications in prosthodontics: molecular docking and cytocompatibility analysis

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年11月6日

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  • Divyansh Sinha,
  • Subhabrata Maiti,
  • Suresh Venugopalan,
  • Sathan Raj Natarajan,
  • Artak Heboyan,
  • Selvaraj Jayaraman

摘要

This study combined in-silico molecular docking with in-vitro cytocompatibility testing to evaluate the safety of cyanoacrylate adhesives. Molecular docking was performed for four cyanoacrylate monomers (ethyl, n-butyl, isoamyl, and 2-octyl) against key proteins associated with inflammation (IL-1β, IL-6, TNF-α, CRP), bone metabolism (BMP4), and tissue repair (NOTCH2, fibronectin). Docking scores and binding residues were analyzed using PyRx and BIOVIA Discovery Studio. Degradation products (formaldehyde, ethyl-2-cyanoacetate) were also evaluated. In-vitro cytocompatibility of isoamyl 2-cyanoacrylate was assessed on 3T3-L1 fibroblasts using MTT and LDH assays at concentrations of 25–200 μg/mL over 24 and 48 h. Docking scores ranged from –4 to –6 kcal/mol, suggesting weak to moderate binding and low likelihood of interference with protein function. Longer-chain cyanoacrylates showed weaker binding compared to ethyl cyanoacrylate, indicating more favorable stability and lower toxicity. Degradation products demonstrated reduced binding, though ethyl-2-cyanoacetate showed comparatively higher affinities than formaldehyde. In-vitro assays revealed cell viabilities above the ISO 10993–5 threshold at clinically relevant concentrations, with mild cytotoxicity only at higher concentrations and longer exposures. The combined findings provide a molecular and cellular basis for their clinical use, suggesting that longer-chain cyanoacrylates are likely safer adhesives for denture applications.