USD Conference Systems, International Conference on Sustainable Natural Products in Healthcare 2025

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Pharmacophore Modeling and Molecular Docking of Plectranthus scutellarioides (L) R.Br) -Derived Compounds Targeting Plasmepsin X as Novel Antimalarial Agents
Ami Tjitraresmi

Last modified: 2025-06-07

Abstract


Malaria is an endemic disease with a high level of cases globally, including in Indonesia. The existence of Plasmodium strains that are resistant to malaria drugs requires the search for and development of new antimalarial drug targets. Plasmepsin X plays a role in controlling the release of malaria parasites and erythrocyte invasion, the development of functional liver merozoites (prophylactic activity), and blocking the transmission of parasites to mosquitoes, so that plasmepsin X can be used as potential drug targets for antimalarials. Miana leaves (Plectranthus scutellarioides (L.) R.Br.) have long been used as a traditional malaria drug in several regions in Indonesia. The purpose of this study was to obtain lead compounds that have inhibitory activity against Plasmepsin X. This research was conducted through in silico tests using pharmacophore screening methods, molecular docking simulations, compound analysis using Lipinski's rule, and identification of pharmacokinetics and toxicity of compounds with ADMET prediction. From the research results, it was found that the pharmacophore features that play a role in Plasmepsin X are hydrophobic groups, hydrogen bond acceptors, and hydrogen bond donors. The compound that has the pharmacophore features and the best affinity value based on molecular docking is the Koleon G compound with a ΔG of -8.34 kcal/mol. Koleon G have a  good physicochemical properties by complying with the Lipinski rule. Koleon G also has a good pharmacokinetic and toxicity profile based on ADMET. Thus, the potential of coleon G as an antimalarial agent can be further investigated.

Keywords


Malaria; Molecular docking; Pharmacophore modeling; Plasmepsin X; Plectranthus scutellarioides (L.) R.Br.)