STUDI IN SILICO SENYAWA SAFROLE SEBAGAI KANDIDAT OBAT ANTIDEPRESAN

Abstract

Since the spread of the COVID-19 pandemic, people's movements have become limited which can affect mental health, one of which is psychological conditions, namely depression. Research on depression has been carried out using in vivo and in vitro methods, but in silico studies related to the active compound of nutmeg seed (Myristica fragrans) have not been carried out. The purpose of this study was to observe the activity of the active compounds in nutmeg seeds (Miristicin, elemicin, safrole and isoeugenol) in inhibiting the action of the MAO-A enzyme. The method used is SwissADME and molecular docking using PyRx 0.8 and PyMOL. The results of prediction of pharmacokinetic properties and drug-likeness using swissADME showed that safrole and positive control compounds can penetrate the BBB (Blood-Brain Barrier) and meet Lipinski's rule, Veber's rule, Ghose's rule and have good skin permeability marked by a bioavailability score of 0.55. . The molecular docking results showed that the positive control compound (moclobemide) and the safrole compound only had 4 amino acid residues in common with the native ligand and 2 of them were active sites. Based on the results of SwissADME analysis and molecular docking, safrole is less potential to be a candidate for antidepressant drugs. Safrole has a bond free energy value of -5.87 kcal/mol which is greater than the positive control and native ligand and based on the interaction of the bonds formed, it shows that safrole can bind to the active site of MAO-A with the similarity of amino acid residues with the native ligand and control. positive.