MOLECULAR DOCKING, PHARMACOKINETIC, AND TOXICITY STUDIES OF Momordica balsamina AS BACE1 INHIBITORS
Keywords:
alzheimer, in silico, Momordica balsaminaAbstract
Alzheimer's disease is a neurodegenerative disorder caused by the accumulation of β-amyloid which is closely related to the BACE1 receptor. Momordica balsamina is one of the interesting plants to study for its potential as a BACE1 inhibitor which is associated with its antioxidant effects and neuroprotective abilities in other plant species in the same genus. The purpose of this study was to assess the potential of Momordica balsamina as a BACE1 inhibitor through molecular docking, pharmacokinetic, and toxicity analysis to identify potential Alzheimer's therapeutic candidates. The study was conducted using various software and web servers, including KnapSack, PubChem, Way2Drug, PyRx, PyMol, Discovery Studio, SwissADME, and ProTox. Molecular docking was performed using AutoDock Vina integrated in PyRx, validated through redocking, and visualized using Discovery Studio. Molecular docking results showed that labiatenic acid has an affinity for BACE1 with a binding affinity of -8.4 kcal/mol. The test compound meets Lipinski's rule and has low toxicity, but does not have the ability to penetrate the BBB, which may hinder its effectiveness as an AD therapy. Momordica balsamina compounds have the potential to be Alzheimer's therapeutic drugs, although further development related to drug delivery is needed in the future to increase BBB penetration.
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