Anti-Malarial Activity in Plasmepsin II Inhibitors Using Molecular Docking

Malau, Nya Daniaty (2021) Anti-Malarial Activity in Plasmepsin II Inhibitors Using Molecular Docking. International Journal of Progressive Sciences and Technologies (IJPSAT), 27 (1). pp. 111-120. ISSN 2509 0119

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Abstract

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 – Malaria, Docking, Drug, Plasmepsin II, Ligand.

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