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Submitted
Feb 25, 2020
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Mar 24, 2020
Published
Mar 26, 2020
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Abstract

In this research, there was docking process of leonurine compounds and their derivatives to Cyclooxygenase-2 (COX-2) enzyme as an anti-inflammatory. The receptor code used is 6COX which is downloaded from the protein data bank site (PDB). The aims of this study was to investigate the interaction of leonurine compounds and their derivatives against COX-2 receptors. All compounds are docked using AutoDock 4.2 software. The docking validation is performed by tethering the ligand-receptor with the parameter of the Root Mean Square Deviation (RMSD) value <2 Å. From the docking validation results, have been obtained RMSD value = 0.31 Å. Analysis of docking results indicates that leonurine and its derivatives are predicted to have good interaction with COX-2 receptors. From the results of this research, it can be concluded that leonurine compounds and their derivatives have inhibitory activity against COX-2 receptors. The docking results showed the lowest binding energy value ligand-receptor (ΔG) best matched in the 11th derived compound which is -7.95 kcal/mol.

Keywords

Docking Inflammation Cyclooxygenase-2 (COX-2) Binding Energy (ΔG)

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How to Cite
Beny, R., Yana, N. R. A., & Leorita, M. (2020). Desain Turunan Senyawa Leonurine Sebagai Kandidat Obat Anti Inflamasi : Design of Leonurine Derivatives as Anti-Inflammatory Candidates. Jurnal Farmasi Galenika (Galenika Journal of Pharmacy) (e-Journal), 6(1), 181 - 191. https://doi.org/10.22487/j24428744.2020.v6.i1.15025

References

  1. Arwansyah, Laksmi, A., Tony I., Sumaryada. (2014). Simulasi Docking Senyawa Kurkumin dan Analognya Sebgaia Inhibitor Reseptor Androgen pada Kanker Prostat. Current Biochemistry, 1, 11-19.
  2. Aryani, R., Purwamdi, Y. (2016). Kajian Senyawa Eleutherine Dan Isoeleutherine Sebagai Antiinflamasi Terhadap Enzim Cox-1 Dan Cox-2 Secara In Siliko Dengan Metode Simulasi Docking Molekular. Jurnal Kesehatan Bakti Tunas Husada, 16, 77-87.
  3. Fikry, M.A. (2014). Studi Penambatan Molekul Senyawa-senyawa Flavonoid dari Buah Mengkudu (Morinda citrifolia L) pada Peroksisome Proliferator-Activated Receptor-Gamma (PPAR), (Unpublished undergraduate thesis), UIN Syarif Hidayatullah, Jakarta.
  4. Girija C.R., Karunakar, P, Poojari C.S., Begum, N.S, Syed, A.A. (2010). Molecular docking studies of curcumin derivative with multiple protein targets for procarcinogen activating enzyme inhibition. J. Proteomics Bioinform, 3, 200-203.
  5. Glowacki, E.D., Vladu, M.I., Bauer, S. 2013. Hydrogen Bonds in Molecular Solids from Biological Systems to Organic Electronics. Journal Mater.Chem.B.1, 31, 3742-3753.
  6. Goodman, G.A., Gilman. (1996). Farmakologi dan Terapi. Jakarta: Penerbit Buku Kedokteran EGC.
  7. Haqiqi, F.N. (2015). Efek Pemberian Madu Hutan terhadap Mukosa Gaster yang Diinduksi Ibuprofen Suspensi. Majority, 4, 127-132.
  8. Leach, A.R., Shoichet, B K., Peishoff, C.E. (2006). Prediction of Protein Ligand Interactions, Docking and Scoring : Successes and Gaps. Journal of Medicinal Chemistry, 49, 5851-5855.
  9. Liu, X.H, Pan, L.L., Wang, X., Gong, K.H., Zhu, Y.Z. (2012). Leonurine Protects Against Tumor Necrosis Factor-α-Mediated Inflammation in Human Umbilical Vein Endothelial Cells, Atherosclerosis, 222, 34-42.
  10. Motiejunas, D., & Wade, R. (2006). Structural, Energetics, and Dynamic Aspects of Ligand-Receptor Interaction. Computer-Assisted Drug Design, 4, 193-209.
  11. Mycek M. J., Harvey R. A., Champe P. C., (2001). Farmakologi Ulasan Bergambar, Edisi II, Jakarta: Widya Medika.
  12. Priyanto (2010). Farmakologi Dasar Untuk Mahasiswa Farmasi dan Keperawatan. Jakarta : Penerbit Lembaga Studi dan Konsultasi Farmakologi.
  13. Qoonita, F., Daryono, H.T. (2012). Hubungan Kuantitatif Struktur Dan Aktivitas Senyawa Turunan 3-Haloasilaminobenzoilurea Sebagai Inhibitor Pembentukan Mikrotubulus. Acta Pharmaceutica Indonesia, 27, 76-80.
  14. Schneider, G., Baringhaus, K.H. (2008). Molecular Design: Concepts and Applications. Germany: Wiley.
  15. Senewe, M., Yamlean, P., Wiyono, W. (2013), Uji Efek Antiinfamasi Ekstrak Etanol Daging Buah Labu Kuning (Cucurbita moschata D.) Terhadap Edema pada Telapak Kaki Tikus Putih Jantan Galur Wistar (Rattus novergicus). Jurnal Ilmiah Farmasi-UNSRAT, 2, 75-80.
  16. Sharp, K.A., Honig, B. (1990). Electrostatic Interactions Inmacromolecules: Theory and Applications. Annu Rev Biophys Biophys Chem, 19, 1-32.
  17. Syahputra, G., Ambarsari, Sumaryada, T. (2014). Simulasi Docking Kurkumin Enol, Bisdemetoksikurkumin dan Analognya Sebagai Inhibitor Enzim 1,2-Lipoksigenase, Jurnal Biofisika, 10, 55-56.
  18. Syarif, A., (1998). Farmakologi dan Terapi, Edisi 4. Jakarta: Gaya Baru.
  19. Tjay, T.H., Rahardja, K. (2013). Obat-Obat Penting. Jakarta : Gramedia.

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