Tag Archives: allergy

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

Abstract

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.

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Resumen

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.

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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.
References

Agnihotri R, Gaur S, Albin S (2020) Nanometals in dentistry: Applications and toxicological implications-a systematic review. Biol Trace Elem Res 197(1): 70–88.

Ardani IGAW, Nugraha AP, Suryani NM, Pamungkas RH, Vitamamy DG, Susanto RA, Sarno R, Fajar A, Kharisma VD, Nugraha AP, Noor TNEBTA (2022) Molecular docking of polyether ether ketone and nano-hydroxyapatite as biomaterial candidates for orthodontic mini-implant fabrication. J Pharm Pharmacogn Res 10(4): 676–686.

Ashraf T, Taneez M, Kalsoom S, Irfan T, Shafique MA (2021) Experimental calculations of metals content in skin-whitening creams and theoretical investigation for their biological effect against tyrosinase enzyme. Biol Trace Elem Res 199(9): 3562–3569.

Bonaventura P, Lamboux A, Albarède F, Miossec P (2017) Regulatory effects of zinc on cadmium-induced cytotoxicity in chronic inflammation. PLoS One 12(7): e0180879.

Chandu GS, Hema BS, Mahajan H, Mishra S (2014) Dental metal allergy: An update. J Res Adv Dent 3(3): 156–163

Christensen TJ, Samant SA, Shin AY (2017) Making sense of metal allergy and hypersensitivity to metallic implants in relation to hand surgery. J Hand Surg Am 42(9): 737–746.

Dundu MAJ, Aditya G (2017) The effect of 50% betel leaf extract (Piper betle L.) on the release of metal ions (Ni, Cr and Fe) in orthodontic brackets. Odonto Dent J 4(1): 32–37.

FDA – Food and Drug Administration (2019) Biological Responses to Metal Implants: Clinical Response to Metal Implants.  

Haddad SF, Helm MM, Meath B, Adams C, Packianathan N, Uhl R (2019) Exploring the incidence, implications, and relevance of metal allergy to orthopaedic surgeons. J Am Acad Orthop Surg Glob Res Rev 3(4): e023.

Her M, Kavanaugh A (2016) Alterations in immune function with biologic therapies for autoimmune disease. J Allergy Clin Immunol 137(1): 19–27.

Hosoki M, Nishigawa K, Tajima T,  Ueda M, Matsuka Y (2018) Cross-sectional observational study exploring clinical risk of titanium allergy caused by dental implants. J Prosthodont Res  62(4): 426–431.

Itoh E, Furumura M, Furue M (2020) Rate of actual metal allergy prior to dental treatment in subjects complaining of possible metal allergy. Asian Pac J Allergy Immunol 38(3): 186–189.

Jukka (2018) Dental Materials (Priciples And Applications): Dental Amalgam 3rd Ed. Paramount Books (Pvt.) Ltd.

Kharisma VD, Ansori ANM,  Nugraha AP (2020) Computational study of ginger (Zingiber officinale) as E6 inhibitor in human papillomavirus type 16 (HPV-16) infection. Biochem Cell Arch 20(1): 3155–3159.

Kharisma VD, Widyananda MH, Ansori ANM, Nege AS, Naw SW, Nugraha AP (2021) Tea catechin as antiviral agent via apoptosis agonist and triple inhibitor mechanism against HIV-1 infection: A bioinformatics approach. J Pharm Pharmacogn Res 9(4): 435–445.

Kitagawa M, Murakami S, Akashi Y, Oka H, Shintani T, Ogawa I,  Inoue T, Kurihara H (2019) Current status of dental metal allergy in Japan. J Prosthodont Res 63(3): 309–312.

Liu J, Wang Y, Zhao H, Mu M, Guo M, Nie X, Sun Y, Xing M (2020) Arsenic (III) or/and copper (II) exposure induce immunotoxicity through trigger oxidative stress, inflammation and immune imbalance in the bursa of chicken. Ecotoxicol Environ Saf  190: 110127.

Maeno M, Tamagawa-Mineoka R, Arakawa Y, Masuda K, Adachi T, Katoh N (2021) Metal patch testing in patients with oral symptoms. J Dermatol 48(1): 85–87.

Nakasone Y, Kumagai K, Matsubara R, Shigematsu H, Kitaura K, Suzuki S, Satoh M, Hamada, Suzuki R RS (2018) Characterization of T cell receptors in a novel murine model of nickel-induced intraoral metal contact allergy. Plos One 13(12): e0209248.

Nugraha AP, Rahmadhani D,  Puspitaningrum MS, Rizqianti Y,  Kharisma VD, Ernawati DS (2021) Molecular docking of anthocyanins and ternatin in Clitoria ternatea as coronavirus disease oral manifestation therapy. J Adv Pharm Technol Res 12(4): 362.

Pazzini C, Pereira L, Peconick A,  Marques LS, Paiva SM (2016) Nickel allergy: Blood and periodontal evaluation after orthodontic treatment. Acta Odontol Latinoam 29(1): 42–48.

Prahasanti C, Nugraha AP,  Kharisma VD, Ansori ANM, Ridwan RD, Putri TPS, Ramadhani NF, Narmada IB, Ardani IGAW, Ramadhani NF, Noor TNEBA (2021) A bioinformatic approach of hydroxyapatite and polymethylmethacrylate composite exploration as dental implant biomaterial. J Pharm Pharmacogn Res 9(5): 746–754.

Ramadhani NF, Nugraha AP, Rahmadhani D, Puspitaningrum MS, Rizqianti Y, Kharisma VD, Noor TNEBTA, Ridwan RD, Ernawati DS, Nugraha AP (2022) Anthocyanin, tartaric acid, ascorbic acid of roselle flower (Hibiscus sabdariffa L.) for immunomodulatory adjuvant therapy in oral manifestation coronavirus disease-19: An immunoinformatic approach. J Pharm Pharmacogn Res 10(3): 418–428.

Rantam FA, Kharisma VD, Sumartono C, Nugraha J, Wijaya AY, Susilowati H, Kuncorojakti S, Nugraha AP (2021) Molecular docking and dynamic simulation of conserved B cell epitope of SARS-CoV-2 glycoprotein Indonesian isolates: An immunoinformatic approach. F1000Res 10: 813.

Rose PW, Prlić A, Altunkaya A, Bi C,  Bradley AR, Christie CH, Costanzo LD, Duarte JM, Dutta S, Feng Z, Green RK, Goodsell DS, Hudson B, Kalro T, Lowe R, Peisach E, Randle C, Rose AS, Shao C, Tao YP, Valasatava Y, Voigt M, Westbrook JD, Woo J, Yang H, Young JY, Zardecki C, Berman HM, Burley SK (2017) The RCSB protein data bank: integrative view of protein, gene and 3D structural information. Nucleic Acids Res 45(D1): D271–D281.

Saito M, Arakaki R, Yamada A, Tsunematsu T, Kudo Y, Ishimaru N (2016) Molecular mechanisms of nickel allergy. Int J Mol Sci 17(2): 202.

Sakaguchi R, Ferracane JPJ (2019) Craig’s Restorative Dental Materials. 14th Ed. Elsevier.

Sitalaksmi RM, Ito K, Ogasawara K, Suto Y, Itabashi M, Ueda K, Hirasawa N, Narushima T, Hendrijantini N, Kresnoadi U, Sasaki K (2019) COX-2 induces T cell accumulation and IFN-γ production during the development of chromium allergy. Autoimmunity 52(5–6): 228–234.

Susanto H, Kharisma V, Listyorini D, Taufiq A, Sunaryono, Aulanni’am (2018) Effectivity of black tea polyphenol in adipogenesis related IGF-1 and its receptor pathway through in silico based study. J Phys Conf Ser 1093(1): 012037.

Takaoka Y, Akiba Y, Nagasawa M,  Ito A, Masui Y, Akiba N, Eguchi K, Miyazawa H, Tabeta K, Uoshima K (2021) The relationship between dental metal allergy, periodontitis, and palmoplantar pustulosis: An observational study. J Prosthodont Res. doi: 10.2186/jpr.JPR_D_20_00307

Teo Wendy ZW, Schalock PC (2016) Hypersensitivity reactions to implanted metal devices: Facts and fictions.  J Investig Allergol Clin Immunol 26(5): 279–294.

Younas, Khan A, Shehzad O, Seo EK, Onder A, Khan S (2021) Anti-allergic activities of umbelliferone against histamine- and picryl chloride-induced ear edema by targeting Nrf2/iNOS signaling in mice. BMC Complement Med Ther 21(1): 215.

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