Tag Archives: orthodontics

Metal ion and cytokines trigger dental metal allergy in silico

J. Pharm. Pharmacogn. Res., vol. 10, no. 4, pp. 687-694, July-August 2022.

Original Article

Computational study of Cu2+, Fe2+, Mn2+, Mn3+, Fe3+, CrO42-, Si4+, and Hg+ binding sites identification on cytokines to predict dental metal allergy: An in silico study

[Estudio computacional de Cu2+, Fe2+, Mn2+, Mn3+, Fe3+, CrO42-, Si4+ y Hg+ e identificación de sitios de unión a citocinas para predecir la alergia dental a metales: Un estudio in silico]

Titiek Berniyanti1, Alexander Patera Nugraha2,3*, Novi Nurul Hidayati2, Viol Dhea Kharisma4, Albertus Putera Nugraha5, Tengku Natasha Eleena Binti Tengku Ahmad Noor6,7

1Dental Public Health Department, Faculty of Dental Medicine, Universitas Airlangga, Surabaya, Indonesia.

2Graduate Student of Dental Health Science, Faculty of Dental Medicine, Universitas Airlangga, Surabaya, Indonesia.

3Department of Orthodontics, Faculty of Dental Medicine, Universitas Airlangga, Surabaya, Indonesia.

4Graduate Student of Biology, Department of Biology, Faculty of Mathematics and Natural Science, Universitas Brawijaya, Malang, Indonesia.

5Faculty of Medicine, Universitas Airlangga, Surabaya, Indonesia.

6Membership of Faculty of Dental Surgery, Royal College of Surgeon, Edinburgh University, United Kingdom.

7Malaysian Armed Forces Dental Officer, 609 Armed Forces Dental Clinic, Kem Semenggo, Kuching, Sarawak, Malaysia.

*E-mail: alexander.patera.nugraha@fkg.unair.ac.id


Context: Metal allergy is a general term to describe allergic diseases due to the release of metal ion reactions in the body which are mediated by T cells and involve inflammatory cytokines that can cause morbidity and mortality. Molecular docking is an analysis that can be used to assess the interaction of ligand bonds with target proteins that are used to predict metal allergies caused by metal ions that stimulate cytokines.

Aims: To analyze the binding sites of Cu2+, Fe2+, Mn2+, Mn3+, Fe3+, CrO42-, Si4+, and Hg+  ions on cytokines to predict dental metal allergy through a bioinformatics approach, in silico.

Methods: Metal ion particles consisting of Cu2+, Fe2+, Mn2+, Mn3+, Fe3+, CrO42-, Si4+, and Hg+  were predicted to bind tumor necrosis factor-α (TNF-α), interferon-γ (IFN-γ), interleukin (IL) IL-1b, IL-2, IL-4, IL-10, IL-13, IL-17, IL-23, and IL-33 act as target proteins were examined.

Results: The blind docking simulation succeeded in identifying the comparison of the binding activity of metal ion particles on cytokines target proteins. The docking simulation results show that the metal ion with the most negative binding affinity value binds to the IL-17 protein. Conclusions: Metal ion particles consisting of Cu2+, Fe2+, Mn2+, Mn3+, Fe3+, CrO42-, Si4+, and Hg+ have the most negative binding affinity values for binding to IL-17 protein, which can cause allergic reactions predicted by molecular docking, in silico.

Keywords: allergy; dentistry; good health and well-being; medicine; orthodontics.



Contexto: La alergia a los metales es un término general para describir las enfermedades alérgicas debidas a la liberación de reacciones de iones metálicos en el cuerpo que están mediadas por células T e involucran citocinas inflamatorias que pueden causar morbilidad y mortalidad. El acoplamiento molecular es un análisis que se puede utilizar para evaluar la interacción de los enlaces de ligandos con proteínas diana que se utilizan para predecir alergias a metales causadas por iones metálicos que estimulan las citocinas.

Objetivos: Analizar los sitios de unión de los iones Cu2+, Fe2+, Mn2+, Mn3+, Fe3+, CrO42-, Si4+ y Hg+ en citocinas para predecir la alergia dental a metales mediante un enfoque bioinformático, in silico.

Métodos: Partículas de iones metálicos que consisten en Cu2+, Fe2+, Mn2+, Mn3+, Fe3+, CrO42-, Si4+ y Hg+ fueron predichas para unirse al factor de necrosis tumoral-α (TNF-α), interferón-γ (IFN-γ), interleucina (IL) Se examinaron IL-1b, IL-2, IL-4, IL-10, IL-13, IL-17, IL-23 e IL-33 que actúan como proteínas diana.

Resultados: La simulación de acoplamiento ciego logró identificar la comparación de la actividad de unión de las partículas de iones metálicos en las proteínas diana de las citocinas. Los resultados de la simulación de acoplamiento muestran que el ion metálico con el valor de afinidad de unión más negativo se une a la proteína IL-17.Conclusiones: Las partículas de iones metálicos que consisten en Cu2+, Fe2+, Mn2+, Mn3+, Fe3+, CrO42-, Si4+ y Hg+ tienen los valores de afinidad de unión más negativos para unirse a la proteína IL-17, lo que puede causar reacciones alérgicas predichas por acoplamiento molecular, in silico.

Palabras Clave: alergia; buena salud y bienestar; medicamento; odontología; ortodoncia.


Citation Format: Berniyanti T, Nugraha AP, Hidayati NN, Kharisma VD, Nugraha AP, Tengku NEBTAN (2022) Computational study of Cu2+, Fe2+, Mn2+, Mn3+, Fe3+, CrO42-, Si4+, and Hg+ binding sites identification on cytokines to predict dental metal allergy: An in silico study. J Pharm Pharmacogn Res 10(4): 687–694.

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