POTENSI ANDROGRAFOLID, DEOKSIANDROGRAFOLID, NEOANDROGRAFOLID SEBAGAI ANTIATEROSKLEROSIS PADA CASPASE-1: STUDI IN SILICO
DOI:
https://doi.org/10.36387/jiis.v9i2.1625Keywords:
Andrographolide, Neoandrographolide, Deoxy-Andrographolide, Caspase-1, Molecular DockingAbstract
Atherosclerosis is a vascular pathological condition characterized by active, chronic, progressive inflammation and plaque formation in the arterial walls Interleukin 1-beta (IL-1β) cytokine influences every stage of atherosclerosis, from destroying monocytes and other immune cells to forming plaques. Caspase-1 protein plays a role in activating the inflammatory cytokine Pro-Interleukin-1 Beta (Pro IL-1β) to IL-1β. One of the plants that has the potential to treat atherosclerosis is Andrographis paniculata. Andrographolide and its analogs, such as neoandrographolide and deoxyandrographolide, are the main bioactive compounds with various pharmacological activities. This study aimed to screen the activity of the compounds through the description of the stability of the compounds in protein caspase-1. This type of research was an in-silico exploratory study of the caspase-1 protein (PDB ID: 1RWK), with compound preparations, protein preparations, validating the molecular docking method to docking andrographolide neoandrografolid and deoksiandrografolid compounds on the target protein. The compounds has an affinity for the target protein with binding energy values of -5.95 kcal/mol, -6.02 kcal/mol, and -6.81 kcal/mol respectively, which are smaller than the native ligand -4.77 kcal/mol. Docking results show that andrographolide, neoandrografolid, and deoxyandrografolid can potentially inhibit caspase-1, which activates the pro-inflammatory cytokine IL-1β in atherosclerosis.
References
Abbate, A., Toldo, S., Marchetti, C., Kron, J., Van Tassell, B. W., & Dinarello, C. A. (2020). Interleukin-1 and the Inflammasome as Therapeutic Targets in Cardiovascular Disease. Circulation Research, 1260–1280. https://doi.org/10.1161/CIRCRESAHA.120.315937
Al Batran, R., Al-Bayaty, F., Jamil Al-Obaidi, M. M., Hussain, S. F., & Mulok, T. Z. (2014). Evaluation of the effect of andrographolide on atherosclerotic rabbits induced by Porphyromonas gingivalis. BioMed Research International, 2014. https://doi.org/10.1155/2014/724718
Arwansyah, A., Ambarsari, L., & Sumaryada, T. I. (2014). Simulasi Docking Senyawa Kurkumin dan Analognya Sebagai Inhibitor Reseptor Androgen pada Kanker Prostat. Current Biochemistry, 1(1), 11–19. https://doi.org/10.29244/cb.1.1.11-19
Barquera, S., Pedroza-Tobías, A., Medina, C., Hernández-Barrera, L., Bibbins-Domingo, K., Lozano, R., & Moran, A. E. (2015). Global Overview of the Epidemiology of Atherosclerotic Cardiovascular Disease. Archives of Medical Research, 46(5), 328–338. https://doi.org/10.1016/j.arcmed.2015.06.006
Burgos, R. A., Alarcon, P., Quiroga, J., Manosalva, C., & Hancke, J. (2021). Andrographolide, an Anti-Inflammatory Multitarget Drug: All Roads Lead to Cellular Metabolism. Molecules, 26(5), 1–17.
Cabrera, D., Wree, A., Povero, D., Solís, N., Hernandez, A., Pizarro, M., Moshage, H., Torres, J., Feldstein, A. E., Cabello-Verrugio, C., Brandan, E., Barrera, F., Arab, J. P., & Arrese, M. (2017). Andrographolide Ameliorates Inflammation and Fibrogenesis and Attenuates Inflammasome Activation in Experimental Non-Alcoholic Steatohepatitis. Scientific Reports, 7(1). https://doi.org/10.1038/s41598-017-03675-z
Caruso, F., Pedersen, J. Z., Incerpi, S., Kaur, S., Belli, S., Florea, R. M., & Rossi, M. (2022). Mechanism of Caspase-1 Inhibition by Four Anti-inflammatory Drugs Used in COVID-19 Treatment. International Journal of Molecular Sciences, 23(3), 1–21. https://doi.org/10.3390/ijms23031849
Dewi, B. D. N., ImeldaTheodora, Tamayanti, W. D., & Pramono, A. (2016). Effect of Andrographis Paniculata to the Expression of IL-6, IL-17, IL-10, TGF?, and the Ratio of Treg / Th17 in Sprague Dawley Rats with Atherosclerosis Diet and Cigarette Smoke. International Journal of Science and Research (IJSR), 5(2), 100–107. https://doi.org/10.21275/v5i2.nov161038
Fatkhullina, A. R., Peshkova, I. O., & Koltsova, E. K. (2016). The role of cytokines in the development of atherosclerosis. Biochemistry (Moscow), 81(11), 1358–1370. https://doi.org/10.1134/S0006297916110134
Hemant U Chikhale. (2020). Review on In-silico techniques An approach to Drug discovery. Current Trends in Pharmacy and Pharmaceutical Chemistry, 21(February), 24–32. https://www.researchgate.net/publication/339593123
Hendrata, A. P., Handono, K., Kalim, H., & Fitri, L. E. (2018). Andrographis paniculata can modulate the ratio of Treg to Th17 cells in atherosclerotic rats. Clinical Nutrition Experimental, 20, 20–29. https://doi.org/10.1016/j.yclnex.2018.05.002
Herrington, W., Lacey, B., Sherliker, P., Armitage, J., & Lewington, S. (2016). Epidemiology of Atherosclerosis and the Potential to Reduce the Global Burden of Atherothrombotic Disease. Circulation Research, 118(4), 535–546. https://doi.org/10.1161/CIRCRESAHA.115.307611
Lee, D., Baek, C. Y., Hwang, J. H., & Kim, M. Y. (2020). Andrographis paniculata extract relieves pain and inflammation in monosodium iodoacetate-induced osteoarthritis and acetic acid-inducedwrithing in animal models. Processes, 8(7). https://doi.org/10.3390/pr8070873
Marangyana, I. G. B. I., & Ugrasena, P. Y. (2017). Potensi Interaksi Farmakokinetika Andrographis Paniculata ( Ness ) Dengan Obat Anti Inflamasi Non Steroid. Acta Holist. Pharm., 2(2), 21–27.
Marangyana, I. G. B. I., Ugrasena, P. Y., & Monika, N. L. G. M. (2022). Analisis Multi Linear Regression (MLR) pada Fingerprint Kromatografi Andrografolid untuk Memprediksi Efek Anti Kanker. Jurnal Mandala Pharmacon Indonesia, 8(1), 67–80. https://doi.org/10.35311/jmpi.v8i1.169
Molla, M. D., Akalu, Y., Geto, Z., Dagnew, B., Ayelign, B., & Shibabaw, T. (2020). Role of caspase-1 in the pathogenesis of inflammatory-associated chronic noncommunicable diseases. Journal of Inflammation Research, 13, 749–764. https://doi.org/10.2147/JIR.S277457
Moss, J. W. E., & Ramji, D. P. (2016). Cytokines: Roles in atherosclerosis disease progression and potential therapeutic targets. Future Medicinal Chemistry, 8(11), 1317–1330. https://doi.org/10.4155/fmc-2016-0072
Mota, R., Homeister, J. W., Willis, M. S., & Bahnson, E. M. (2017). Atherosclerosis: Pathogenesis, Genetics and Experimental Models. In eLS (pp. 1–10). https://doi.org/10.1002/9780470015902.a0005998.pub3
Nguyen, M. T., Verweij, S. L., Van Der Valk, F. M., & Stroes, E. S. G. (2019). Inflammation as a Therapeutic Target in Atherosclerosis. Journal of Clinical Medicine, 8(1109), 1–20. https://doi.org/10.1097/MOL.0000000000000233
Nie, X., Chen, S. R., Wang, K., Peng, Y., Wang, Y. T., Wang, D., Wang, Y., & Zhou, G. C. (2017). Attenuation of Innate Immunity by Andrographolide Derivatives Through NF-κB Signaling Pathway. Scientific Reports, 7(1), 1–10. https://doi.org/10.1038/s41598-017-04673-x
Odoemelam, C. S., Hunter, E., Simms, J., Ahmad, Z., Chang, M.-W., Percival, B., Williams, I. H., Molinari, M., Kamerlin, S. C. L., & Wilson, P. B. (2022). In Silico Ligand Docking Approaches to Characterise the Binding of Known Allosteric Modulators to the Glucagon-Like Peptide 1 Receptor and Prediction of ADME/Tox Properties. Applied Biosciences, 1(2), 143–162. https://doi.org/10.3390/applbiosci1020010
Pratama, I. P. A. A. C., Putra, I. M. H., Pujasari, L. W. S., Dewi, K. D. M. S., & Laksmiani, N. P. L. (2022). The potency of blumeatin and luteolin as caspase-1 inhibitor by molecular docking. Pharmacy Reports, 2(1), 22. https://doi.org/10.51511/pr.22
Reddy, P. K., Srinivas, S., & Rao, B. R. (2020). Computational Study On The Electronic Structure Of Phenethicillin-Lactim Zwitterions By Austin Model-1 (Am1) Method. World Journal of Pharmaceutical Research, 9(3), 1231–1238. https://doi.org/10.20959/wjpr20203-16909
Saputra, M. A. W., Mahaswari, A. A. I. R., Anggreni, N. K. S., Putri, W. N. E., & Laksmiani, N. P. L. (2021). In silico molecular docking of quercetin as anti-colorectal cancer agents by inhibiting LT4AH. Pharmacy Reports, 1(2), 16. https://doi.org/10.51511/pr.16
Shu, J., Huang, R., Tian, Y., Liu, Y., Zhu, R., & Shi, G. (2020). Andrographolide protects against endothelial dysfunction and inflammatory response in rats with coronary heart disease by regulating ppar and nf-κb signaling pathways. Annals of Palliative Medicine, 9(4), 1965–1975. https://doi.org/10.21037/apm-20-960
Ugrasena, P. Y., Diantari, N. K. D., & Puspitasari, D. R. A. (2022). Analisis In Silico Andrografolid , Neoandrografolid Dan Deoxy Andrografolid Pada Protein Kinase C ( PKC ) - ΒII Sebagai Anti Atherosklerosis. Pharmactive, 1(2), 10–16.
Ugrasena, P. Y., Nugraha, I. S., & Dewi, N. W. R. K. (2023). Andrografolid : Potensi Sebagai Antiaterosklerosis Pada Sitokin Il-1β. Jurnal Ilmiah Kesehatan Sandi Husada, 12(1), 159–170.
Ugrasena, P. Y., Puspitasari, D. R. A., & Rupayantini, D. A. (2022). Perbandingan Uji Sitotoksik Fraksi N-Heksan, Fraksi Etil Asetat Dan Ekstrak Purifikasi Herba Sambiloto (Andrographis paniculata (Burm.f.) Nees) Dengan Metode Brine Shrimp Lethality Test (Bslt). Jurnal Pharmactive, 1(1), 1–6.
Van Tassell, B. W., Toldo, S., Mezzaroma, E., & Abbate, A. (2013). Targeting interleukin-1 in heart disease. Circulation, 128(17), 1910–1923. https://doi.org/10.1161/CIRCULATIONAHA.113.003199
Warditiani, N. K., Sari, P. M. N. A., Ramona, Y., & Wirasuta, M. A. G. (2020). Molecular pharmacology study of andrographolide extracted from andrographis paniculata on atherosclerosis preventive effect. Systematic Reviews in Pharmacy, 11(9), 201–206. https://doi.org/10.31838/srp.2020.9.33
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