In-Silico Study of Black Sea Cucumber (Holothuria atra) Active Compounds against Plasmepsin 2 Protein of Plasmodium falciparum
DOI:
https://doi.org/10.22225/wmj.10.1.11823.12-27Keywords:
Holothuria atra, In silico, Molecular Docking, AntimalarialAbstract
The existence of evidence of resistance to artemisinin derivatives as first-line malaria therapy is a problem that must be resolved. One of them is a marine biota, which has the potential to act as an anti-malarial, namely the black sea cucumber (Holothuria atra/ H.atra). The aim of this research is to analyze H. atra antimalarial activity against P. falciparum - plasmepsin 2 protein used in-silico approach. This type of research is experimental, using in-silico tests (computerized tests) on bioactive compounds and target proteins. This research analyzes several aspects: the preparation of materials and tools, the preparation of P. falciparum protein, the preparation of active compounds for H. atra, the prediction of compound and pathway potential, the prediction of interactions between plasmepsin protein and bioactive compounds, and the prediction of antimalarial inhibitors on active compounds. The results of Quantitative Structure–Activity Relationship/ analysis show that the biologically active compounds of sea cucumbers have anti-parasitic properties. Furthermore, the docking results show that 3 biologically active compounds from sea cucumbers have quite good inhibitory activity against Plasmepsin2 proteins, especially the compounds chlorogenic acid, catechin, and rutin. Chlorogenic acid compounds also have high PA values as antiparasitic agents, especially greater than 0.4. ADME/T demonstrated that chlorogenic acid and catechin conform to Lipinski's rule, but rutin fails to satisfy Lipinski's rule. Toxicity analysis showed that catechin (level 6) has lower toxicity than chlorogenic acid (level 4), and rutin (level 5). Therefore, it can be predicted that chlorogenic acid is the most potent compound in sea cucumbers with anti-malarial effects
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