THE VIRTUAL SCREENING OF SECONDARY METABOLITES OF MIANA LEAVES (Plectranthus scutellarioides (L) R. Br) AGAINST PLASMODIUM FALCIPARUM LACTATE DEHYDROGENASE ENZYME (PfLDH)

Abstract

Malaria is a deadly disease that still occurs in some tropical countries. Medicines derived from plant parts have long been used as herbal medicines to treat malaria as part of Indonesian traditional medicine practice. Miana has been used as one of the antimalarial herbs by the South Sulawesi community. This study describes the in-silico study by tethering the secondary metabolite compound molecule of miana leaf (Plectranthus scutellarioides (L.) R.Br.) To the Plasmodium falciparum lactate dehydrogenase (PDB ID code: 1CET) as the first-line test to determine the antimalarial activity of Miana leaves. The results showed that the free energy binding value of 4 secondary metabolites of miana leaves, namely Scutellarioidone A (-6.32 kcal/mol), Scutellarioidone D (-6.06 kcal/mol), Coleon O (-6.07 kcal/mol), Fredericone B (-6.13 kcal/mol), was better than its natural ligands, Chloroquine (-5.89 kcal/mol). From the visualization of the docking results, all compounds have hydrogen bonds with different amino acid residues. Based on the results of predictions of pharmacokinetics, toxicity, and Lipinski's rule of five, all secondary metabolites from Miana leaves meet the criteria as a promising drug. However, some compounds can pose a safety risk. From the overall computational analysis, it can be predicted that the Scutellarioidone D can be used as a candidate for antimalarial drugs.