Article Sidebar

Submitted
May 31, 2023
Accepted
August 15, 2023
Published
August 31, 2023
Download
PDF
Statistic
Read Counter : 1230 Download : 696

Downloads

Download data is not yet available.

Main Article Content

Abstract

Background: The development of science and technology has created a study of anticancer drug discovery through molecular docking. This method can be applied to screening natural compounds that have antioxidant properties as anticancer candidates.
Objective: The aim of the in-silico study is to find out the potential antioxidant-anticancer activities using molecular docking of phenolic and flavonoid compounds contained in the Mangifera species.
Methods: Mangiferin, homomangiferin, isomangiferin, quercitrin, kaempferol 3-O-glucoside, catechin, epicatechin, daidzein, genistein, α-tocopherol, gallic acid as the test compounds and Vitamin C, doxorubicin, and hydroxyurea as comparison were prepared with MarvinSketch. The targeted protein data bank (PDB) codes used are 1V4S, 1XAN, 2BEL, 4K7O, 5M2F, 6COX, and 2W3L which were prepared with YASARA. The prepared compounds and proteins docked with each other using PLANTs software.
Result: The in-silico results showed that only vitamin C can exceed the native ligand docking against the 1V4S receptor. α-tocopherol has a better binding affinity compared to vitamin C on 1XAN, 2BEL, and 5M2F but could not reach the native ligand score. All of the test compounds have potential antioxidant activity against the 4K7O protein receptor, but α-tocopherol is the only one that has the ability to inhibit the 6COX protein receptor. α-tocopherol also has better anticancer activity against breast cancer initiator (2W3L) compared to other test compounds, doxorubicin, hydroxyurea, and native ligands.
Conclusion: The conclusion is that α-tocopherol has the most potential as an antioxidant and anticancer candidate through in silico studies.

Keywords

Mangifera species antioxidants anticancer phenolics flavonoids molecular docking

Article Details

License
Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

Authors who publish in the Jurnal Ilmiah Farmasi agree to the following terms:

  1. Authors retain copyright and grant Jurnal Ilmiah Farmasi right of first publication with the work simultaneously licensed under a Creative Commons Attribution Licence that allows others to adapt (remix, transform, and build) upon the work non-commercially with an acknowledgement of the work's authorship and initial publication in Jurnal Ilmiah Farmasi.
  2. Authors are permitted to share (copy and redistribute) the journal's published version of the work non-commercially (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in Jurnal Ilmiah Farmasi.
Crossref
Scopus
Google Scholar
Europe PMC

References

  1. Alqahtani, S., Simon, L., Astete, C. E., Alayoubi, A., Sylvester, P. W., Nazzal, S., Shen, Y., Xu, Z., Kaddoumi, A., & Sabliov, C. M. (2015). Cellular uptake, Antioxidant and Antiproliferative Activity of Entrapped α-tocopherol and γ-tocotrienol in Poly (lactic-co-glycolic) Acid (PLGA) and Chitosan Covered PLGA Nanoparticles (PLGA-Chi). Journal of colloid and interface science, 445, 243-251. https://doi.org/10.1016/j.jcis.2014.12.083
  2. de Miguel, M., & Cordero, M. D. (2012). Oxidative therapy against cancer, Oxidative Stress and Diseases (V. Lushchak, Ed.). InTech. http://www.intechopen.com/ books/oxidative-stress-and-diseases/oxidative-therapy-against-cancer
  3. Diao, Q., Zhang, J., Zhao, T., Xue, F., Gao, F., Ma, S., & Wang, Y. (2016). Vitamin E Promotes Breast Cancer Cell Proliferation by Reducing ROS Production and p53 Expression. Eur Rev Med Pharmacol Sci, 20(12), 2710-2717.
  4. Gagic, Z., Nikolic, K., Ivkovic, B., Filipic, S., & Agbaba, D. (2016). QSAR Studies and Design of New Analogs of Vitamin E with Enhanced Antiproliferative Activity on MCF-7 Breast Cancer Cells. Journal of the Taiwan Institute of Chemical Engineers, 59, 33-44. https://doi.org/10.1016/j.jtice.2015.07.019
  5. Imran, M., Arshad, M. S., Butt, M. S., Kwon, J.-H., Arshad, M. U., & Sultan, M. T. (2017). Mangiferin: A Natural Miracle Bioactive Compound Against Lifestyle Related Disorders. Lipids in health and disease, 16(84), 1-17. https://doi.org/10.1186/s12944-017-0449-y
  6. Ismail, N. A., Abu Bakar, M., Abu Bakar, F., Rahim, A., & Murdin, N. (2019). Underutilized Mangifera species (Mangifera caesia, Mangifera quadrifida and Mangifera odorata) from Borneo: a potential source of antioxidant. Journal of Engineering and Applied Sciences, 14(4), 1169-1177. https://doi.org/10.3923/jeasci.2019.1169.1177
  7. Khoo, H., & Ismail, A. (2008). Determination of Daidzein and Genistein Contents in Mangifera Fruit. Malaysian Journal of Nutrition, 14(2), 189-198.
  8. Kim, H., Moon, J. Y., Kim, H., Lee, D.-S., Cho, M., Choi, H.-K., Kim, Y. S., Mosaddik, A., & Cho, S. K. (2010). Antioxidant and Antiproliferative Activities of Mango (Mangifera indica L.) Flesh and Peel. Food Chemistry, 121(2), 429-436. https://doi.org/10.1016/j.foodchem.2009.12.060
  9. Kulkarni, V. M., & Rathod, V. K. (2018). Exploring The Potential of Mangifera Indica Leaves Extract Versus Mangiferin for Therapeutic Application. Agriculture and Natural Resources, 52(2), 155-161. https://doi.org/10.1016/j.anres.2018.07.001
  10. Kumar, S., & Pandey, A. K. (2013). Chemistry and biological activities of flavonoids: an overview. The scientific world journal, 2013. https://doi.org/10.1155/2013/162750
  11. Laube, M., Kniess, T., & Pietzsch, J. (2016). Development of Antioxidant COX-2 Inhibitors as Radioprotective Agents for Radiation Therapy—A Hypothesis-Driven Review. Antioxidants, 5(2), 14. https://doi.org/10.3390/antiox5020014
  12. Lelita, R., Gunawan, R., & Astuti, W. (2017). Studi Docking Molekular Senyawa Kuersetin, Kalkon dan Turunannya Sebagai Inhibitor Sel Kanker Payudara MC-7 (Michigan Cancer Foundation-7). Jurnal Atomik, 2(2), 190-196.
  13. Louisa, M., Soediro, T. M., & Suyatna, F. D. (2014). in vitro Modulation of P-glycoprotein, MRP-1 and BCRP Expression by Mangiferin in Doxorubicin-Treated MCF-7 Cells. Asian Pacific Journal of Cancer Prevention, 15(4), 1639-1642. https://doi.org/7314/APJCP.2014.15.4.1639
  14. Martati, T., Mumpuni, E., Mulatsari, E., & Maryanto, K. (2019). Analisis Selektivitas Senyawa Turunan Diosmetin Sebagai Antioksidan Baru dengan menggunakan Metode Molecular Docking. JFIOnline, 10. https://doi.org/10.35617/jfi.v10i1.581
  15. Mirfat, A., Salma, I., & Razali, M. (2016). Natural Antioxidant Properties of Selected Wild Mangifera Species in Malaysia. Journal of Tropical Agriculture and Food Science, 44(1), 63-72.
  16. Purnomo, H. (2011). Kimia komputasi: molecular docking PLANTS. Yogyakarta: Pustaka Pelajar.
  17. Purnomo, H. (2013). Kimia Komputasi Untuk Farmasi Dan Ilmu Terkait (Uji in Siliko Senyawa Antikanker). Yogyakarta: Pustaka Pelajar.
  18. Rachmania, R. A., Zikriah, R., & Soultan, A. (2018). Studi In Silico Senyawa Alkaloid Herba Bakung Putih (Crinum Asiaticum L.) pada Penghambatan Enzim Siklooksigenase (COX) Jurnal Kimia VALENSI, 4(2), 124-136. https://doi.org/10.15408/jkv.v4i2.7686
  19. Ramadhan, H., & Forestryana, D. (2021). The Effect of Different Extraction Methods On the Total Phenolic Content and Antioxidant Activity in Galam Sawdust (Melaleuca Leucadendron Linn.). Tropical Journal of Natural Product Research (TJNPR), 5(5), 805-808. https://doi.org/10.26538/tjnpr/v5i5.2
  20. Ramírez, N. M., Farias, L. M., Santana, F. A., Leite, J. P. V., Dantas, M. I. D. S., Toledo, R. C. L., De Queiroz, J. H., Martino, H. S. D., & Ribeiro, S. M. R. (2016). Extraction of mangiferin and chemical characterization and sensorial analysis of teas from mangifera indica l. Leaves of the ubá variety. Beverages, 2(4). https://doi.org/10.3390/beverages2040033
  21. Razzaghi-Asl, N., Mirzayi, S., Mahnam, K., & Sepehri, S. (2018). Identification of COX-2 Inhibitors via Structure-Based Virtual Screening and Molecular Dynamics Simulation. Journal of Molecular Graphics and Modelling, 83, 138-152. https://doi.org/10.1016/j.jmgm.2018.05.010
  22. Ribeiro, S., Barbosa, L., Queiroz, J., Knödler, M., & Schieber, A. (2008). Phenolic Compounds and Antioxidant Capacity of Brazilian Mango (Mangifera indica L.) Varieties. Food Chemistry, 110(3), 620-626. https://doi.org/10.1016/j.foodchem.2008.02.067
  23. Rollando, R. (2017). Pengantar Kimia Medisinal. Malang: CV. Seribu Bintang.
  24. Sulaiman, S. F., & Ooi, K. L. (2012). Polyphenolic and Vitamin C Contents and Antioxidant Activities of Aqueous Extracts from Mature-Green and Ripe Fruit Fleshes of Mangifera sp. Journal of Agricultural and Food Chemistry, 60(47), 11832-11838. https://doi.org/10.1021/jf303736h
  25. Syahputra, G., Ambarsari, L., & Sumaryada, T. (2014). Simulasi docking kurkumin enol, bisdemetoksikurkumin dan analognya sebagai inhibitor enzim12-lipoksigenase. Jurnal Biofisika, 10(1), 55-67.
  26. Tegar, M., & Purnomo, H. (2013). Tea Leaves Extracted as Anti-Malaria based on Molecular Docking PLANTS. Procedia Environmental Sciences, 17, 188-194. https://doi.org/10.1016/j.proenv.2013.02.028