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.
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 intera...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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GarVal Editorial Ltda.
2022-07-01
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| Series: | Journal of Pharmacy & Pharmacognosy Research |
| Subjects: | |
| Online Access: | https://jppres.com/jppres/pdf/vol10/jppres22.1372_10.4.687.pdf |
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| author | Titiek Berniyanti Alexander Patera Nugraha Novi Nurul Hidayati Viol Dhea Kharisma Albertus Putera Nugraha Tengku Natasha Eleena Binti Tengku Ahmad Noor |
| author_facet | Titiek Berniyanti Alexander Patera Nugraha Novi Nurul Hidayati Viol Dhea Kharisma Albertus Putera Nugraha Tengku Natasha Eleena Binti Tengku Ahmad Noor |
| author_sort | Titiek Berniyanti |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-13T10:34:37Z |
| format | Article |
| id | doaj.art-49432ce2a0304919b6d6241fc5fdea7b |
| institution | Directory Open Access Journal |
| issn | 0719-4250 |
| language | English |
| last_indexed | 2024-04-13T10:34:37Z |
| publishDate | 2022-07-01 |
| publisher | GarVal Editorial Ltda. |
| record_format | Article |
| series | Journal of Pharmacy & Pharmacognosy Research |
| spelling | doaj.art-49432ce2a0304919b6d6241fc5fdea7b2022-12-22T02:50:05ZengGarVal Editorial Ltda.Journal of Pharmacy & Pharmacognosy Research0719-42502022-07-01104687694Computational 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. Titiek Berniyanti0Alexander Patera Nugraha1Novi Nurul Hidayati2Viol Dhea Kharisma3Albertus Putera Nugraha4Tengku Natasha Eleena Binti Tengku Ahmad Noor5Dental Public Health Department, Faculty of Dental Medicine, Universitas Airlangga, Surabaya, Indonesia.Graduate Student of Dental Health Science, Faculty of Dental Medicine, Universitas Airlangga, Surabaya, Indonesia. Department of Orthodontics, Faculty of Dental Medicine, Universitas Airlangga, Surabaya, Indonesia.Graduate Student of Dental Health Science, Faculty of Dental Medicine, Universitas Airlangga, Surabaya, Indonesia. Graduate Student of Biology, Department of Biology, Faculty of Mathematics and Natural Science, Universitas Brawijaya, Malang, Indonesia.Faculty of Medicine, Universitas Airlangga, Surabaya, Indonesia.Membership of Faculty of Dental Surgery, Royal College of Surgeon, Edinburgh University, United Kingdom. Malaysian Armed Forces Dental Officer, 609 Armed Forces Dental Clinic, Kem Semenggo, Kuching, Sarawak, Malaysia.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.https://jppres.com/jppres/pdf/vol10/jppres22.1372_10.4.687.pdfallergydentistrygood health and well-beingmedicineorthodontics |
| spellingShingle | Titiek Berniyanti Alexander Patera Nugraha Novi Nurul Hidayati Viol Dhea Kharisma Albertus Putera Nugraha Tengku Natasha Eleena Binti Tengku Ahmad Noor 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. Journal of Pharmacy & Pharmacognosy Research allergy dentistry good health and well-being medicine orthodontics |
| title | 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. |
| title_full | 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. |
| title_fullStr | 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. |
| title_full_unstemmed | 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. |
| title_short | 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. |
| title_sort | 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 |
| topic | allergy dentistry good health and well-being medicine orthodontics |
| url | https://jppres.com/jppres/pdf/vol10/jppres22.1372_10.4.687.pdf |
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