In this study, network
pharmacology was used to analyze the active
compounds of Moringa oleifera as food
supplements for stunted growth prevention. Thirty-eight important
proteins were discovered that may be strongly related to stunting.
Those proteins were uploaded to several online tool platforms in order
to determine the shared genes’ pathways. Six pathways were
identified that may be correlated with human growth. Furthermore,
ligands for molecular docking analysis were retrieved from the top
5 active substances discovered through experimental investigation.
In the meantime, the first-degree rank based on the protein–protein
interaction (PPI) topological analysis was utilized to choose albumin
protein (ALB) as a receptor. Our docking results showed that every
ligand binds to the receptors, indicating that they can bind to the
binding site of the ALB protein to form a complex formation. Further,
MD simulation was used to verify the stability of the ligand in complex
with the protein in the TIP3P water model. Based on the validation
parameters, our results suggested that all models achieved a stable
phase along the simulation. Additionally, the MM-GBSA method was used
to calculate the binding energies of all models. Ligands 2 and 4 have
strong binding to the binding pocket of ALB, followed by ligands 3,
5, and 2, suggesting that those ligands could be promising food supplements
that can be utilized for the prevention of stunted growth in children.