Anti-Malarial Activity in Plasmepsin II Inhibitors Using Molecular Docking
Abstract
The biggest challenge for indonesians is finding more efficient malaria drugs to overcome malaria by utilizing indonesian medicinal plants. Nowadays, increased computing capabilities are the solution to finding new drugs that use the insilico approach. In this study will be conducted an analysis of antimalarial activity between plasmepsin II receptors and ligands that act as inhibitors through the method of study in silico. The ligands used are derived from the filtering of the Chemical Database namely Cyanidin 3,5-di-(6-malonylglucoside); Isoscutellarein 4'methyl ether 8-(6"-n-butylglucuronide); Cyanidin 3-(6"-malonylglucoside)- 5-glucoside; Delphinidin 3-(2-rhamnosyl-6-malonylglucoside); Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside; and Delphinidin 3-(6- malonylglucoside)-3',5'-di-(6-p coumaroylglucoside). This research method is divided into three stages. The first is the preparatory stage, at this stage the downloaded plasmepsin II receptors are then prepared using Pymol software. The second stage is docking simulation. The software used in doing this simulation is autodock vina software. The third stage is the Analysis stage. The docking simulation results were then analyzed using Pymol and VMD software to see the activity resulting from docking simulations performed between receptors and ligands. The results of the study are among the six ligandssimulated in plasmepsin II receptors then the six ligands are stable if used as candidates for new drugs, this is because the free energy produced from docking is low and negative value. This means that the reaction that occurs is a spontaneous reaction. The free energy value between the six ligands is the difference between the smallest and the largest not too far in the range of only about -2 kcal/mol. This means the six could be used as drug candidates.
Keywords
Full Text:
PDFReferences
Asojo, O. A., et al. (2002). Structures of Ser205 mutant plasmepsin II from Plasmodium falciparum at 1.8 Ǻ in complex with the inhibitors rs367 and rs370. Acta Crystallographica, D58, 2001-2008.
Banerjee, R., Liu, J., Beatty, W., Pelosof, L., Klemba, M., dan Goldberg, D. E., 2002, Four Plasmepsins are Active in the Plasmodium falciparum Food Vacuole, Including a Protease with an Active-site Histidine. Proceedings of the National Academy of Sciences of the United States of America, 99: 990–995
Coombs, G. H., Goldberg, D. E., Klemba, M., Berry, C., Kay, J., dan Mottram, J. C., 2001, Aspartic Proteases of Plasmodium Falciparumand Other Parasitic Protozoa as Drug Targets. Trends in Parasitology, 17: 532–537
Eko Aditya Rifai, Hayun Hayun, Arry Yanuar. 2017. In Silico Screening Of Antimalarial From Indonesian Medicinal Plants Database To Plasmepsin Target. Asian J Pharm Clin Res. 10: 130-133
Ersmark, K., Samuelsson, B., dan Hallberg, A., 2006, Plasmepsins as Potential Targets for New Antimalarial Therapy. Medicinal Research Reviews. 26: 626–666.
Francis S.E., Sullivan D.J., and Goldberg D.E., 2011, Hemoglobin metabolism in the malaria parasite Plasmodium falciparum. Annu Rev Microbiol, 51, 97-123, receptor mutagenesis studies, J. Med. Chem., 54 (23) : 8136-8147.
Friedman, R. & Caflisch, A. (2007). The Protonation State Of The Catalytic Aspartates In Plasmepsin Ii. Febs Letters, 581: 4120-4124.
Geldenhuys, W,J., Gaasch Kevin E., Watson M., Allen David D., and Van der Schyf Cornelis J., 2006, Optimizing the use of open-source software applications in drug discovery. DDT, 11 (3/4), 127-132. Available from PDF file
http://www.rscb.org/pdb
https://pubchem.ncbi.nlm.nih.gov
Khan, S. M., dan Waters, A. P., 2004, Malaria Parasite Transmission Stages: an Update, Trends in Parasitology, 20: 575–580
Kementerian Kesehatan Republik Indonesia. 2020. Profil Kesehatan Indonesia Tahun 2019. Kementerian Kesehatan Republik Indonesia. 199-203
Kementerian Kesehatan Republik Indonesia. 2017. Buku Saku Tatalaksana Kasus Malaria. Kementerian Kesehatan Republik Indonesia. 1-3
Malau, Nya Daniaty and St Fatimah Azzahra. 2020. Pencarian Obat Antimalaria Berbasis Komputer dalam Mendukung Digitalisasi Universitas Kristen Indonesia. UKI Press: 315-331
Morris, J. B. & Wang, M. L., 2007, Anthocyanin and potential therapeutic traits in Clitoria, Desmodium, Corchorus, Catharanthus and Hibiscus Species. Med. and Nutraceutical Plants, 756 : 381-388.
Nelson, D. L., & Cox, M. M., 2008, Lehninger Principles of Biochemistry Fifth Edition. New York: W.H. Freeman and Company.
Nogrady Thomas, and Weaver Donal F. 2005. Medicinal Chemistry: A Molecular and Biochemical Approach Thrid Edition. Oxford University Press. New York
Oladunmoye, M.K. and Kehinde, F.Y., 2011, Ethnobotanical Survey of Medicinal Plants Used in Treating Viral Infections Among Yoruba Tribe of South Western Nigeria. African Journal of Microbiology Researh, 5 (19) : 2991-3004.
White, N. J., 2004, Antimalarial Drug Resistance, Journal of Clinical Investigation, 113: 1084–1092
Yanuar, A., Mun’im, A., Lagho, A. B. A., Syahdi, R. R., Rahmat, M., & Suhartanto, H., 2011, Medicinal plants database and three dimensional structure of the chemical compounds from medicinal plants in Indonesia. International Journal of Computer Science Issues, 8, 180-183.
DOI: http://dx.doi.org/10.52155/ijpsat.v27.1.3150
Refbacks
- There are currently no refbacks.
Copyright (c) 2021 Nya Daniaty Malau

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