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Molecular Docking Analysis of Flavonoid Compounds from Glycyrrhiza glabra on the Interleukin – 1 Receptor (IL-1R) as a Candidate for Anti-Inflammatory Drug in Periodontitis
Version 1
: Received: 23 November 2023 / Approved: 23 November 2023 / Online: 24 November 2023 (02:39:37 CET)
How to cite:
Auerkari, E.I.; Andriawan, S.R.; Auerkari, P. Molecular Docking Analysis of Flavonoid Compounds from Glycyrrhiza glabra on the Interleukin – 1 Receptor (IL-1R) as a Candidate for Anti-Inflammatory Drug in Periodontitis. Preprints2023, 2023111542. https://doi.org/10.20944/preprints202311.1542.v1
Auerkari, E.I.; Andriawan, S.R.; Auerkari, P. Molecular Docking Analysis of Flavonoid Compounds from Glycyrrhiza glabra on the Interleukin – 1 Receptor (IL-1R) as a Candidate for Anti-Inflammatory Drug in Periodontitis. Preprints 2023, 2023111542. https://doi.org/10.20944/preprints202311.1542.v1
Auerkari, E.I.; Andriawan, S.R.; Auerkari, P. Molecular Docking Analysis of Flavonoid Compounds from Glycyrrhiza glabra on the Interleukin – 1 Receptor (IL-1R) as a Candidate for Anti-Inflammatory Drug in Periodontitis. Preprints2023, 2023111542. https://doi.org/10.20944/preprints202311.1542.v1
APA Style
Auerkari, E.I., Andriawan, S.R., & Auerkari, P. (2023). Molecular Docking Analysis of Flavonoid Compounds from <em>Glycyrrhiza glabra</em> on the Interleukin – 1 Receptor (IL-1R) as a Candidate for Anti-Inflammatory Drug in Periodontitis. Preprints. https://doi.org/10.20944/preprints202311.1542.v1
Chicago/Turabian Style
Auerkari, E.I., Samantha Ruth Andriawan and Pertti Auerkari. 2023 "Molecular Docking Analysis of Flavonoid Compounds from <em>Glycyrrhiza glabra</em> on the Interleukin – 1 Receptor (IL-1R) as a Candidate for Anti-Inflammatory Drug in Periodontitis" Preprints. https://doi.org/10.20944/preprints202311.1542.v1
Abstract
Periodontitis is a disease that originates from gingival tissue, and if left untreated, can cause inflammation to spread to deeper tissues, altering bone homeostasis, and even leading to tooth loss. When the bacteria in plaque reach sufficient numbers, the immune system responds by activating immune cells that will produce cytokines, including interleukin-1 (IL-1), interleukin-6 (IL-6), and tumor necrosis factor-alpha (TNF-α). These immune signaling molecules will coordinate the inflammatory responses. IL-1 binds to the IL-1 receptor (IL-1R) on the surface of target cells, initiating an inflammatory response by activating intracellular signalling pathways. Inhibition of IL-1R can prevent the interaction of IL-1 with this receptor, thereby halting the activation of the inflammatory pathway. By substituting this connection with active anti-inflammatory substances, it is possible to prevent the contact between IL-1 and IL-1R. The licorice plant, Glycyrrhiza glabra, includes eight types of flavonoids with significant anti-inflammatory potential, namely isoliquiritigenin, glyzaglabrin, prunetin, shinpterocarpin, licochalcone A, glabridin, glisoflavone, and isoangustone A. This study aims to assess the potential of such flavonoids as candidates for periodontitis treatment through molecular docking, using AutoDock Tools v.1.5.6. All tested compounds showed highly stable bonds to IL-1R, with a binding affinity values below -7 kcal/mol. Van der Waals forces, hydrogen bonds, and hydrophobic bonds all contribute to the stability of these interactions. Among the eight tested compounds, glisoflavone, which has a Ki value of 90.89 nM and a ΔG value of -9.61 kcal/mol, has the highest binding stability to IL-1R.
Biology and Life Sciences, Biochemistry and Molecular Biology
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
