ACTIVITY SCREENING AND STRUCTURE MODIFICATION OF ARTOCARPIN AGAINST ACE2 AND MAIN PROTEASE THROUGH IN SILICO METHOD

Authors

  • MUHAMMAD FAUZI Faculty of Pharmacy, Islamic University of Kalimantan, Muhammad Arsyad Al Banjari Banjarmasin South Kalimantan, Indonesia 70123
  • ARIS FADILLAH Faculty of Pharmacy, Islamic University of Kalimantan, Muhammad Arsyad Al Banjari Banjarmasin South Kalimantan, Indonesia 70123
  • FAUZI RAHMAN Faculty of Pharmacy, Islamic University of Kalimantan, Muhammad Arsyad Al Banjari Banjarmasin South Kalimantan, Indonesia 70123
  • JUWITA RAMADHANI Faculty of Pharmacy, Islamic University of Kalimantan, Muhammad Arsyad Al Banjari Banjarmasin South Kalimantan, Indonesia 70123
  • KARINA ERLIANTI Faculty of Pharmacy, Islamic University of Kalimantan, Muhammad Arsyad Al Banjari Banjarmasin South Kalimantan, Indonesia 70123
  • HASNIAH Faculty of Pharmacy, Islamic University of Kalimantan, Muhammad Arsyad Al Banjari Banjarmasin South Kalimantan, Indonesia 70123
  • YULISTIA BUDIANTI SOEMARI Faculty of Pharmacy, Islamic University of Kalimantan, Muhammad Arsyad Al Banjari Banjarmasin South Kalimantan, Indonesia 70123
  • ABDUL MALIK Faculty of Agriculture, Islamic University of Kalimantan, Muhammad Arsyad Al Banjari Banjarmasin, South Kalimantan, Indonesia 70123

DOI:

https://doi.org/10.22159/ijap.2021v13i6.42571

Keywords:

Artocarpin, Breadfruit, Drug discovery and Drug development, Structure modification, In Silico, COVID-19

Abstract

Objective: SARS-CoV-2 is a type of coronavirus that causes COVID-19 disease. Currently, the right and effective drug for the treatment of COVID-19 has not been found. Artocarpin in the breadfruit plant (Artocarpus altilis), which was tested, has been shown to have antiviral activity. However, artocarpin has a hydroxyl group that can undergo oxidation within a certain time, thereby reducing the stability of the compound and non-specific antiviral activity.

Methods: In this study, the structural modification of artocarpin was carried out to obtain compounds with anticoronavirus activity with good physicochemical properties. This research was conducted in silico, including molecular docking simulation, bioavailability prediction, and preADMET.

Results: The top 20 modified compounds were selected from each target's top 3 compounds, which had better bond energies compared to the positive control. These 3 compounds have the potential to inhibit ACE2 and Mpro receptors and 1 compound are better at inhibiting both.

Conclusion: From the results of the research conducted, we conclude that the 3 best compounds can be potential candidates that can be developed as COVID-19 therapy.

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References

Canter PH, Thomas H, Ernst E. Bringing medicinal plants into cultivation: opportunities and challenges for biotechnology. Trends Biotechnol. 2005;23(4):180-5. doi: 10.1016/ j.tibtech.2005.02.002, PMID 15780709.

Pramono E. The commercial use of traditional knowledge and medicinal plants in Indonesia. Submitt multi-stakeholder dialogue trade, Intellect prop Biol Resour. Asia; 2002.

Chhikara BS, Rathi B, Singh J, FNU P. Coronavirus SARS-CoV-2 disease COVID-19: infection, prevention and clinical advances of the prospective chemical drug therapeutics: a review on coronavirus disease covid-19, epidemiology, prevention, and anticipated therapeutic advances. Chem Biol 2020;7:63-72.

World Health Organization. Coranavirus Disease 2019 (COVID-19) report situation [Internet]; 2021. Available from: https://www.who.int/emergencies/diseases/novel-coronavirus-2019/situation-reports/ [Last accessed on 19 Feb 19 2021]

Muchtaridi M, Fauzi NKK Ikram, Amirah Mohd Gazzali HAW. Natural flavonoids as the potential for anti-SARS-CoV-2. Mdpi [Internet]. Vol. 2. p. 20. Available from: https://www.mdpi;2020.Com/1420-3049/25/17/3980 [Last accessed on 07 Sep 2021].

Tunas IK, Ayu D, Sri A, Widyadharma I, Putu LUH, Sundari R. Review article the efficacy of Covid-19 vaccine and the challenge in implementing mass vaccination in Indonesia. 2021;13:4-6.

Vignesh M, Ganesh GNK. Pharmacy professions in India during covid-19 pandemic: present status, future challenges and a way forward. Int J Appl Pharm. 2021;13:32-5.

Appiah F, Oduro I, Ellis WO. Proximate and mineral composition of Artocarpus altilis pulp flour as affected by fermentation. Pak J Nutr. 2011;10(7):653-7. doi: 10.3923/pjn.2011.653.657.

Nonpanya N, Sanookpan K, Sriratanasak N, Vinayanuwattikun C, Wichadakul D, Sritularak B, Chanvorachote P. Artocarpin targets focal adhesion kinase‐dependent epithelial to mesenchymal transition and suppresses migratory‐associated integrins in lung cancer cells. Pharmaceutics. 2021;13(4):1-22. doi: 10.3390/pharmaceutics13040554, PMID 33920031.

Boonphong S, Baramee A, Kittakoop P. Antitubercular and antiplasmodial prenylated flavones from the roots of Artocarpus altilis. Chiang Mai J Sci. 2007;34:339-44.

Lee CW, Chi MC, Chang TM, Liu JF. Artocarpin induces cell apoptosis in human osteosarcoma cells through endoplasmic reticulum stress and reactive oxygen species. J Cell Physiol. 2019;234(8):13157-68. doi: 10.1002/jcp.27986, PMID 30549031.

Sadiah K, Yuwono SD, Qudus HI, Yandri T, Suhartati T. Isolation, Characterization, Modification of artocarpin Compound from Pudau Plant (Artocarpus kemando Miq.) and Bioactivity antibacterial Assay of artocarpin Compound and Their Modification Result. IOP Conf Ser.: Earth Environ Sci. 2020;537:12047. doi: 10.1088/1755-1315/537/1/012047.

Weng JR, Chan SC, Lu YH, Lin HC, Ko HH, Lin CN. Antiplatelet prenylflavonoids from Artocarpus communis. Phytochemistry. 2006;67(8):824-9. doi: 10.1016/j.phytochem.2006.01.030, PMID 16516939.

Jayasinghe L, Balasooriya BA, Padmini WC, Hara N, Fujimoto Y. Geranyl chalcone derivatives with antifungal and radical scavenging properties from the leaves of Artocarpus nobilis. Phytochemistry. 2004;65(9):1287-90. doi: 10.1016/ j.phytochem.2004.03.033, PMID 15184014.

Suhartati T, Epriyanti E, Borisha I, Yandri SJF, Suwandi JF, Yuwono SD, Qudus HI, Hadi S. In vivo antimalarial test of artocarpin and in vitro antimalarial test of artonin M isolated from artocarpus. Rev Chim. 2020;71(5):400-8. doi: 10.37358/RC.20.5.8150.

Shim JH. Anti-aging effect of artocarpin in UVA-irradiated normal human epidermal keratinocytes. Korean J Pharmacogn. 2020;51:49-54.

Jeyamogan S, Khan NA, Siddiqui R. Antitumour activities of selected pure compounds identified from the serum of crocodylus porosus, malayopython reticulatus, varanus salvator and cuora kamaroma amboinensis. Asian Pac J Cancer Prev. 2021;22(S1):97-106. doi: 10.31557/APJCP.2021.22.S1.97, PMID 33576218.

Bahbah EI, Negida A, Nabet MS. Purposing saikosaponins for the treatment of COVID-19. Med Hypotheses. 2020;140:109782. doi: 10.1016/j.mehy.2020.109782, PMID 32353743.

Zamai L. The yin and yang of ACE/ACE2 pathways: the rationale for the use of renin-angiotensin. Vol. 5. mdpi; 2020. p. 1-35.

Morrison IJ, Zhang J, Lin J, Murray JE, Porter R, Langat MK, Sadgrove NJ, Barker J, Zhang G, Delgoda R. Potential chemopreventive, anticancer and anti-inflammatory properties of a refined artocarpin-rich wood extract of Artocarpus heterophyllus Lam. Sci Rep. 2021;11(1):6854. doi: 10.1038/s41598-021-86040-5, PMID 33767225.

Ibrahim FM, Holik HA, Achmad A. In silico studies of amentoflavone and Its Derivatives Against Sars-Cov-2. Rasayan J Chem. 2021;14:1469-81. doi: 10.31788/RJC.2021.1436172

Joshi T, Joshi T, Sharma P, Mathpal S, Pundir H, Bhatt V, Chandra S. In silico screening of natural compounds against COVID-19 by targeting Mpro and ACE2 using molecular docking. Eur Rev Med Pharmacol Sci. 2020;24(8):4529-36. doi: 10.26355/eurrev_202004_21036, PMID 32373991.

Fauzi M, Muchtaridi M. Synthesis and anti-breast cancer activities of alpha mangostin derivatives: a review. Cancer. 2020;13:2544-51.

Muttaqin FZ. Molecular docking and dynamic molecular studies of stilbene derivative compounds as Sirtuin-3 (Sirt3) histone deacetylase inhibitor on melanoma skin cancer and their toxicities prediction. J Pharm. 2019;2(2):112-21. doi: 10.36465/jop.v2i2.489.

Lipinski CA. Lead- and drug-like compounds: the rule-of-five revolution. Drug Discovery Today Technol. 2004;1(4):337-41. doi: 10.1016/j.ddtec.2004.11.007, PMID 24981612.

F Pratama K, Fauzi M, Hasanah AN. Activity screening and structure modification of trigonelline as new anticancer drug for non-small cell lung cancer through in silico. Indonesian J Pharm Sci Technol. 2020;7(3):90. doi: 10.24198/ijpst.v7i3.26765.

Cheng F, Li W, Liu G, Tang Y. In silico ADMET prediction: recent advances, current challenges and future trends. Curr Top Med Chem. 2013;13(11):1273-89. doi: 10.2174/ 15680266113139990033, PMID 23675935.

Fauzi M, Saptarini NM, Mustarichie R. In silico screening of compounds contained in wera (Malvaviscus arboreus cav.) leaves as anti-alopecia with androgen receptors. J Glob Pharma Technol. 2019;11:309-17.

Yazdanian M, Glynn SL, Wright JL, Hawi A. Correlating partitioning and Caco-2 cell permeability of structurally diverse small molecular weight compounds. Pharm Res. 1998;15(9):1490-4. doi: 10.1023/a:1011930411574, PMID 9755906.

Cheng C, Jie YMa XL, Chen C, Yang J. Predictive model of blood-brain barrier penetration of organic compounds1. Acta Pharmacol Sin. 2005;26(4):500-12. doi: 10.1111/j.1745-7254.2005.00068.x, PMID 15780201.

Published

07-11-2021

How to Cite

FAUZI, M., FADILLAH, A., RAHMAN, F., RAMADHANI, J., ERLIANTI, K., HASNIAH, SOEMARI, Y. B., & MALIK, A. (2021). ACTIVITY SCREENING AND STRUCTURE MODIFICATION OF ARTOCARPIN AGAINST ACE2 AND MAIN PROTEASE THROUGH IN SILICO METHOD. International Journal of Applied Pharmaceutics, 13(6), 192–198. https://doi.org/10.22159/ijap.2021v13i6.42571

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