Molecular docking of gingerol and shogaol for immunomodulatory effect in lupus disease
DOI:
https://doi.org/10.46542/pe.2024.243.141146Keywords:
Gingerol, In-silico, Lupus, Shogaol, SLEAbstract
Background: One of the autoimmune diseases associated with high mortality is lupus or Systemic Lupus Erythematosus (SLE). In addition to symptomatic therapy, the treatment management of this condition includes immunomodulatory therapy. Various studies have been carried out on immunomodulators from natural products. Ginger rhizome (Zingiber officinale Roxb.) is a plant with potential immunomodulatory activity. Shogaol, which gives a spicy taste, is a metabolite of gingerol, a marker compound in ginger. Both of these compounds become important components of pharmacological activity.
Objective: This study aimed to determine the in silico immunomodulatory activity of gingerol and shogaol compounds contained in ginger against S100A9, CTLA-4, SRSF1, JAK3, and MYD88 receptors.
Method: In silico, a test was carried out using Pymol and PyRx applications, and receptors were involved in developing the immune system and SLE disease.
Result: Docking results showed negative binding affinity and an RMSD of 2˚Angstroms. The shogaol, gingerol, and tofacitinib had several amino acid residues in common.
Conclusion: In-silico analysis suggests that shogaol and gingerol could modulate the immune response against lupus. The resulting protein residues were similar between shogaol, gingerol, and the control, supporting their potential for immunomodulatory activity against lupus disease.
References
Allouche, A. (2012). Software news and updates Gabedit — A graphical user interface for computational chemistry Software. Journal of Computational Chemistry, 32, 174–182. https://doi.org/10.1002/jcc
Arcusa, R., Villaño, D., Marhuenda, J., Cano, M., Cerdà, B., & Zafrilla, P. (2022). Potential role of ginger (Zingiber officinale Roscoe) in the prevention of neurodegenerative diseases. Frontiers in Nutrition, 9(March). https://doi.org/10.3389/fnut.2022.809621
Bell, E. W., & Zhang, Y. (2019). DockRMSD: An open-source tool for atom mapping and RMSD calculation of symmetric molecules through graph isomorphism. Journal of Cheminformatics, 11(1), 1–9. https://doi.org/10.1186/s13321-019-0362-7
Destiawan, R. A., Wijaya, A. F., Arif, M. E., & Rahmawati, S. E. (2021). Regulasi reseptor cytotoxic T lymphocyte associated protein 4 limfosit T terhadap kanker dan autoimun: Literature review. Jurnal Biosains Pascasarjana, 23(2), 49. https://doi.org/10.20473/jbp.v23i2.2021.49-54
Gani, I. H., & Al-Obaidi, Z. (2022). Molecular docking studies of tyrosine kinase inhibitors: Exemplified protocol to advance pharmaceutical education in medicinal chemistry. Pharmacy Education, 22(4), 110–114. https://doi.org/10.46542/pe.2022.224.110114
Hardjono, S. (2016). Structure modification and molecular modeling of 1-(benzyloxy) urea derivatives as anticancer drug candidates. 1st International Conference on Medicine and Health Sciences, 20–22.
Karunakaran, R., & Sadanandan, S. P. (2019). Zingiber officinale: Antiinflammatory actions and potential usage for arthritic conditions. In Bioactive Food as Dietary Interventions for Arthritis and Related Inflammatory Diseases (2nd ed.). Elsevier Inc. https://doi.org/10.1016/b978-0-12-813820-5.00013-1
Katsuyama, T., & Moulton, V. R. (2021). Splicing factor SRSF1 is indispensable for regulatory T cell homeostasis and function. Cell Reports, 36(1), 109339. https://doi.org/10.1016/j.celrep.2021.109339
Kemenkes. (2017). Farmakope Herbal Indonesia Edisi 2. 561.
Kim, H. A., Jung, J. Y., & Suh, C. H. (2015). Biomarkers for systemic lupus erythematosus: An update. International Journal of Clinical Rheumatology, 10(3), 195–204. https://doi.org/10.2217/ijr.15.17
Kotyla, P., Gumkowska-Sroka, O., Wnuk, B., & Kotyla, K. (2022). Jak inhibitors for treatment of autoimmune diseases: Lessons from systemic sclerosis and systemic lupus erythematosus. Pharmaceuticals, 15(8), 1–18. https://doi.org/10.3390/ph15080936
Lood, C., Stenström, M., Tydén, H., Gullstrand, B., Källberg, E., Leanderson, T., Truedsson, L., Sturfelt, G., Ivars, F., & Bengtsson, A. A. (2011). Protein synthesis of the pro-inflammatory S100A8/A9 complex in plasmacytoid dendritic cells and cell surface S100A8/A9 on leukocyte subpopulations in systemic lupus erythematosus. Arthritis Research and Therapy, 13(2). https://doi.org/10.1186/ar3314
Masniah, M., Rezi, J., & Faisal, A. P. (2021). Isolation of active compounds and testing the activity of red ginger (Zingiber Officinale) extract as an immunomodulator. Jurnal Riset Kefarmasian Indonesia, 3(2), 77–91. https://doi.org/10.33759/jrki.v3i2.131
Meli, R., & Biggin, P. C. (2020). Spyrmsd: Symmetry-corrected RMSD calculations in Python. Journal of Cheminformatics, 12(1), 1–7. https://doi.org/10.1186/s13321-020-00455-2
Olson, R. M., Dhariwala, M. O., Mitchell, W. J., & Anderson, D. M. (2019). Yersinia pestis exploits early activation of MyD88 for Growth in the lungs during pneumonic plague. Infection and Immunity, 87(4). https://doi.org/10.1128/IAI.00757-18
Ren, P., Lu, L., Cai, S., Chen, J., Lin, W., & Han, F. (2021). Alternative splicing: A new cause and potential therapeutic target in autoimmune disease. Frontiers in Immunology, 12, 1–17. https://doi.org/10.3389/fimmu.2021.713540
Rosenblum, M. D., Remedios, K. A., & Abbas, A. K. (2015). Mechanisms of human autoimmunity. Journal of Clinical Investigation, 125(6), 2228–2233. https://doi.org/10.1172/JCI78088
Schoenknecht, C., Andersen, G., Schmidts, I., & Schieberle, P. (2016). Quantitation of gingerols in human plasma by newly developed stable isotope dilution assays and assessment of their immunomodulatory potential. Journal of Agricultural and Food Chemistry, 64(11), 2269–2279. https://doi.org/10.1021/acs.jafc.6b00030
Su, Z., & Huang, D. (2021). Alternative splicing of pre-mrna in the control of immune activity. Genes, 12(4). https://doi.org/10.3390/genes12040574
Wu, Y. W., Tang, W., & Zuo, J. P. (2015). Toll-like receptors: Potential targets for lupus treatment. Acta Pharmacologica Sinica, 36(12), 1395–1407. https://doi.org/10.1038/aps.2015.91
