This research is part of the research umbrella regarding the use of watery rose apple leaf [Eugenia aqueum (Burm. F) Alston] in the health sector. Infectious diseases of worms, are still a health problem with a high burden based on the incidence and mortality rates in Southeast Asian countries. Therefore, we tried to create a 3D structure of vital receptors of worms including Nicotinic Cholinergic Receptor (NCR), Acetylcholinesterase Enzymes (AE), and Phosphorylase Enzymes (PE) using homology modeling method through the SWISS-MODEL webserver, then conducted a molecular dynamics simulations using active metabolite of watery rose apple leaf i.e. 2',4'‑dihydroxy‑6'‑methoxy‑3',5'‑dimethylchalcone which was then compared with Piperazine Citrate and Pyrantel Pamoate which are anthelmintic drugs on the market. Based on the results of the study, the structure of the three receptors with high resolution was successfully obtained which was characterized by a good Ramachandran value, which was above 90%. Then the ligand structure was successfully modeled in a three-dimensional model and optimized geometrically using GaussView 5.0.8 and Gaussian09 software. In further, Root Mean Square Deviation (RMSD) and Root Mean Square Fluctuation (RMSF) analysis of molecular dynamics simulations ligand against the three receptors, compound 2',4'‑dihydroxy‑6'‑methoxy‑3',5'‑dimethylchalcone showed better stability than Piperazine Citrate and Pyrantel Pamoate at 50 ns simulation, although from the calculation of binding free energy Molecular Mechanics Poisson-Boltzmann Surface Area (MM/PBSA) is not better than the two comparisons. It can be concluded that the compound 2',4'‑dihydroxy‑6'‑methoxy‑3',5'‑dimethylchalcone from watery rose apple leaf showed potential as anthelmintic candidates.Communicated by Ramaswamy H. Sarma.
Keywords: Anthelmintic activity; apple rose leaf [Eugenia aqueum (Burm. F) Alston]; bioactive metabolite; in silico study; infectious disease.