Pharmacokinetic Predictions and Molecular Dynamic Analysis of Terpenoid and Flavonoid Compounds From Miana Leaves (Plectranthus Scutellarioides (L.) R. Br.) as an Antimalarial Candidates on Plasmepsin Ii Receptor

Abstract

Objective: This study aims to find antimalarial candidates from 32 terpenoids and three flavonoid compounds found in miana leaves in silico using plasmepsin protein as a receptor through docking simulations, molecular dynamics simulations, and pharmacokinetic predictions.
 Methods: The research was conducted in silico through molecular docking simulation, molecular dynamic simulations, analysis of potential compounds using Lipinski’s rule, and prediction of ADMET based on ligands.
 Results: The results showed isophytol had the best interaction with the plasmepsin II based on the low free binding energy (FBE) and led to hydrogen bonding with the plasmepsin II crucial amino acid, Asp34. Isophytol has the best result in molecular dynamic simulation. Based on pharmacokinetics predictions, toxicity, and Lipinski’s rule of five, most tested compounds, including isophytol, meet the criteria as a promising drug.
 Conclusion: Isophytol from miana leaves with plasmepsin II protein has the best and most stable interaction based on the results of molecular dynamic simulation, so this compound was a candidate for antimalarial drugs.