Abstract:
Depression is a mental illness characterized by emotional instability, difficulty
concentrating, lack of interest in fun things, physical disturbances (difficulty
sleeping and eating), and suicidal thoughts. One of the causes of these depression
symptoms is due to the catalytic activity of the MAO-A enzyme which can
destroy monoamine compounds (serotonin, dopamine, and norephineprine)
causing reduced levels of monoamine in the brain. Therefore, this study was
conducted to inhibit the activity of the MAO-A enzyme (PDB ID: 2Z5Y) by
administering arecoline compounds through in silico tests with molecular docking
studies as well as predicting pharmacokinetic properties and predicting druglikeness.
The redocking results showed good accuracy with an RMSD value of
1.589 Å and a binding free energy value of -8.1 kcal/mol for the 2Z5Y enzyme.
The binding free energy of the molecular docking of arecoline compounds is -5.8
kcal/mol. The prediction of the pharmacokinetic properties of arecoline
compounds obtained good results but did not penetrate the BBB (blood-brain
barrier). While the prediction of drug-likeness, arecoline compounds obtained
good results from the parameters of the Lipinski, Veber rules, bioavailability
score, but did not meet Ghose's rule. The results of the bioavailability radar show
that arecoline is considered to fulfill the properties as an oral drug.
