Anti-Inflammatory Test Macaranga gigantea with Interleukin Inhibitor approach In Silico
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Nov 25, 2022
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Abstract
Inflammation is condition inflammation accompanied by pain and fever . _ In general drug anti-inflammatory work with hinder enzyme cyclooxygenase , both COX-1 and COX-2, which play a role in synthesize inflammatory mediators such as prostaglandins and thromboxane . Various study developed for look for agent more therapy effective and have more risk low good symptom inflammation I or consequence period long from disease inflammation chronic . One of the approach taken is develop IL1β inhibitors. Method used is compound screening active using in silico. Docking software used in study this is autodock 4.2 and visualization interaction using discovery studio , materials used in study this is the compounds contained in M. gigantea. Result of research this is the value of delta G is negative below -4 kcal / mol, so reaction yanga occur between the ligand and the protein will walk spontaneous . Conclusion in study this obtained four ligands with lowest G value that is glycasperin A; broussoflavonol F; 5,7,3 ',4'-Tetrahydroxy-3-methoxy-8,5'-diprenylflavone; meliternatin .
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How to Cite
hadi, samsul and nastiti, kunti (2022) “Anti-Inflammatory Test Macaranga gigantea with Interleukin Inhibitor approach In Silico”, Science Midwifery, 10(5), pp. 3853-3858. doi: 10.35335/midwifery.v10i5.869.
References
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Gandhimathi, R. (2013). Evaluation of Antiinflammatory activity of Macranga peltate Roxy. Medicine . https://doi.org/https://www.semanticscholar.org/paper/EVALUATION-OF-ANTI-INFLAMMATORY-ACTIVITY-OF-PELTATA-Gandhimathi/e103de759bc5af5eb6fd9cb0bef96da8d3a38e91
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Jang, DS, Cuendet, M., Hawthorne, ME, Kardono, LBS, Kawanishi, K., Fong, HHS, Mehta, RG, Pezzuto, JM, & Kinghorn, AD (2002). Prenylated flavonoids of the leaves of Macaranga conifera with inhibitory activity against cyclooxygenase-2. Phytochemistry , 61 (7), 867–872. https://doi.org/10.1016/s0031-9422(02)00378-3
Joseph, J. (2014). Phytochemistry and pharmacology of the genus Macaranga: A review. Journal of Medicinal Plants Research , 8 , 489–503. https://doi.org/10.5897/JMPR2014.5396
Krieger, E., & Vriend, G. (2014). YASARA View—molecular graphics for all devices—from smartphones to workstations. Bioinformatics , 30 (20), 2981–2982. https://doi.org/10.1093/bioinformatics/btu426
Liu, B., Qu, L., & Yan, S. (2015). Cyclooxygenase-2 promotes tumor growth and suppresses tumor immunity. Cancer Cell International , 15 (1), 106. https://doi.org/10.1186/s12935-015-0260-7
Morris, GM, Huey, R., Lindstrom, W., Sanner, MF, Belew, RK, Goodsell, DS, & Olson, AJ (2009). AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. Journal of Computational Chemistry , 30 (16), 2785–2791. https://doi.org/10.1002/jcc.21256
Murray, KN, Parry-Jones, AR, & Allan, SM (2015). Interleukin-1 and acute brain injury. Frontiers in Cellular Neuroscience , 9 , 18. https://doi.org/10.3389/fncel.2015.00018
Nichols, C., Ng, J., Keshu, A., Kelly, G., Conte, MR, Marber, MS, Fraternali, F., & De Nicola, GF (2020). Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1β-IL1R and p38α-TAB1 Complexes. Journal of Medicinal Chemistry , 63 (14), 7559–7568. https://doi.org/10.1021/acs.jmedchem.0c00403
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Rothman, AMK, MacFadyen, J., Thuren, T., Webb, A., Harrison, DG, Guzik, TJ, Libby, P., Glynn, RJ, & Ridker, PM (2020). Effects of Interleukin-1β Inhibition on Blood Pressure, Incident Hypertension, and Residual Inflammatory Risk. Hypertension , 75 (2), 477–482. https://doi.org/10.1161/HYPERTENSIONAHA.119.13642
Saperstein, S., Chen, L., Oakes, D., Pryhuber, G., & Finkelstein, J. (2009). IL-1beta augments TNF-alpha-mediated inflammatory responses from lung epithelial cells. Journal of Interferon & Cytokine Research: The Official Journal of the International Society for Interferon and Cytokine Research , 29 (5), 273–284. https://doi.org/10.1089/jir.2008.0076
Systèmes, D. (2020). Free Download: BIOVIA Discovery Studio Visualizer - Dassault Systèmes . https://discover.3ds.com/discovery-studio-visualizer-download#_ga=2.4935860.685747970.1587999055-a5d1c1c0-3176-11e9-a86f-e302515d21c8
Teufel, LU, Arts, RJW, Netea, MG, Dinarello, CA, & Joosten, LAB (2022). IL-1 family cytokines as drivers and inhibitors of trained immunity. Cytokine , 150 , 155773. https://doi.org/https://doi.org/10.1016/j.cyto.2021.155773
Williams, CS, Mann, M., & DuBois, RN (1999). The role of cyclooxygenases inflammation, cancer, and development. Oncogene , 18 (55), 7908–7916.
Bachove, I., & Chang, C. (2014). Anakinra and related drugs targeting interleukin-1 in the treatment of cryopyrin-associated periodic syndromes. Open Access Rheumatology: Research and Reviews , 6 , 15–25. https://doi.org/10.2147/OARRR.S46017
Berman, HM, Westbrook, J., Feng, Z., Gilliland, G., Bhat, TN, Weissig, H., Shindyalov, IN, & Bourne, PE (2000). The Protein Data Bank. Nucleic Acids Research , 28 (1), 235–242. https://doi.org/10.1093/nar/28.1.235
Cavalli, G., & Dinarello, CA (2015). Treating rheumatological diseases and co-morbidities with interleukin-1 blocking therapies. Rheumatology , 54 (12), 2134–2144. https://doi.org/10.1093/rheumatology/kev269
ChemAxon. (2016). ChemAxon - Software Solutions and Services for Chemistry and Biology. In MarvinSketch, Version 16.10.31 . https://chemaxon.com/
Dinarello, CA (2018). Overview of the IL-1 family in innate inflammation and acquired immunity. Immunological Reviews , 281 (1), 8–27. https://doi.org/10.1111/imr.12621
Gandhimathi, R. (2013). Evaluation of Antiinflammatory activity of Macranga peltate Roxy. Medicine . https://doi.org/https://www.semanticscholar.org/paper/EVALUATION-OF-ANTI-INFLAMMATORY-ACTIVITY-OF-PELTATA-Gandhimathi/e103de759bc5af5eb6fd9cb0bef96da8d3a38e91
Hashemi Goradel, N., Najafi, M., Salehi, E., Farhood, B., & Mortezaee, K. (2019). Cyclooxygenase-2 in cancer: A review. Journal of Cellular Physiology , 234 (5), 5683–5699. https://doi.org/10.1002/jcp.27411
Jang, DS, Cuendet, M., Hawthorne, ME, Kardono, LBS, Kawanishi, K., Fong, HHS, Mehta, RG, Pezzuto, JM, & Kinghorn, AD (2002). Prenylated flavonoids of the leaves of Macaranga conifera with inhibitory activity against cyclooxygenase-2. Phytochemistry , 61 (7), 867–872. https://doi.org/10.1016/s0031-9422(02)00378-3
Joseph, J. (2014). Phytochemistry and pharmacology of the genus Macaranga: A review. Journal of Medicinal Plants Research , 8 , 489–503. https://doi.org/10.5897/JMPR2014.5396
Krieger, E., & Vriend, G. (2014). YASARA View—molecular graphics for all devices—from smartphones to workstations. Bioinformatics , 30 (20), 2981–2982. https://doi.org/10.1093/bioinformatics/btu426
Liu, B., Qu, L., & Yan, S. (2015). Cyclooxygenase-2 promotes tumor growth and suppresses tumor immunity. Cancer Cell International , 15 (1), 106. https://doi.org/10.1186/s12935-015-0260-7
Morris, GM, Huey, R., Lindstrom, W., Sanner, MF, Belew, RK, Goodsell, DS, & Olson, AJ (2009). AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. Journal of Computational Chemistry , 30 (16), 2785–2791. https://doi.org/10.1002/jcc.21256
Murray, KN, Parry-Jones, AR, & Allan, SM (2015). Interleukin-1 and acute brain injury. Frontiers in Cellular Neuroscience , 9 , 18. https://doi.org/10.3389/fncel.2015.00018
Nichols, C., Ng, J., Keshu, A., Kelly, G., Conte, MR, Marber, MS, Fraternali, F., & De Nicola, GF (2020). Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1β-IL1R and p38α-TAB1 Complexes. Journal of Medicinal Chemistry , 63 (14), 7559–7568. https://doi.org/10.1021/acs.jmedchem.0c00403
Rodríguez, E., Arqués, JL, Rodríguez, R., Nuñez, M., Medina, M., Talarico, TL, Casas, IA, Chung, TC, Dobrogosz, WJ, Axelsson, L., Lindgren, SE, Dobrogosz , WJ, Kerkeni, L., Ruano, P., Delgado, LL, Picco, S., Villegas, L., Tonelli, F., Merlo, M., … Masuelli, M. (1989). Protein-Protein and Protein-Ligand Docking. Intech , 32 (tourism), 137–144. https://www.intechopen.com/books/advanced-biometric-technologies/liveness-detection-in-biometrics
Rothman, AMK, MacFadyen, J., Thuren, T., Webb, A., Harrison, DG, Guzik, TJ, Libby, P., Glynn, RJ, & Ridker, PM (2020). Effects of Interleukin-1β Inhibition on Blood Pressure, Incident Hypertension, and Residual Inflammatory Risk. Hypertension , 75 (2), 477–482. https://doi.org/10.1161/HYPERTENSIONAHA.119.13642
Saperstein, S., Chen, L., Oakes, D., Pryhuber, G., & Finkelstein, J. (2009). IL-1beta augments TNF-alpha-mediated inflammatory responses from lung epithelial cells. Journal of Interferon & Cytokine Research: The Official Journal of the International Society for Interferon and Cytokine Research , 29 (5), 273–284. https://doi.org/10.1089/jir.2008.0076
Systèmes, D. (2020). Free Download: BIOVIA Discovery Studio Visualizer - Dassault Systèmes . https://discover.3ds.com/discovery-studio-visualizer-download#_ga=2.4935860.685747970.1587999055-a5d1c1c0-3176-11e9-a86f-e302515d21c8
Teufel, LU, Arts, RJW, Netea, MG, Dinarello, CA, & Joosten, LAB (2022). IL-1 family cytokines as drivers and inhibitors of trained immunity. Cytokine , 150 , 155773. https://doi.org/https://doi.org/10.1016/j.cyto.2021.155773
Williams, CS, Mann, M., & DuBois, RN (1999). The role of cyclooxygenases inflammation, cancer, and development. Oncogene , 18 (55), 7908–7916.