ANALISIS STUDI IN SILICO SENYAWA GUINEENSINE SEBAGAI KANDIDAT OBAT ANTIDEPRESAN

Abstract

Depression is an emotional and mental disorder due to the catalytic activity of the MAO enzyme, causing a neurotransmitter imbalance which is generally treated with antidepressants. Research on antidepressants in vivo has been carried out, but in silico the active compound of Javanese chili (Piper longum BI) has not been studied to see its molecular interactions. Therefore, this study was conducted to inhibit the activity of the MAO-A enzyme (PDB ID: 2Z5X) by administering a guineensine compound using SwissADME to predict pharmacokinetic properties and drugs-likeness properties as well as molecular docking methods using PyRx 0.8 and PyMOL to observe the binding interactions that occur. between the receptor and the ligand. It is known that the guineensine compound does not meet the parameters of pharmacokinetic properties and parameters of drug-likeness properties. Although it is based on a boiled egg that can penetrate the BBB (Blood Brain Barrier), the bioavailability radar shows that guineensine compounds are outside the radar and have a bioavailability score of 0.5. Based on the docking results, it is known that guineensine has a bond free energy value of -4.4 kcal/mol and has the same amino acid residue binding as the native ligand (HRM), namely TYR444 and TYR407 on the active site of MAO-A. So it can be concluded from the results of SwissADME and molecular docking that guineensine compounds are less potential as candidates for antidepressant drugs.