ANALISIS STUDI IN SILICO SENYAWA GUINEENSINE SEBAGAI KANDIDAT OBAT ANTIDEPRESAN
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Date
2022-01
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Elfitra
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.
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Keywords
antidepressant, guineensine, monoamine oxsidase
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