Molecular Docking Stufy Of Secondary Metabolites From Turmeric (Curcuma longa) As Potential MAO-A Inhibitors For Antistress Therapy

Yulanda Annisa Syafa Fatmawati; Tatiana Siska Wardani; Siwi Hastuti

doi:10.55227/ijhet.v5i4.1243

Authors

Yulanda Annisa Syafa Fatmawati Bachelor of Pharmacy Study Program, Faculty of Health Sciences, Duta Bangsa University Surakarta
Tatiana Siska Wardani Bachelor of Pharmacy Study Program, Faculty of Health Sciences, Duta Bangsa University Surakarta
Siwi Hastuti Bachelor of Pharmacy Study Program, Faculty of Health Sciences, Duta Bangsa University Surakarta

DOI:

https://doi.org/10.55227/ijhet.v5i4.1243

Keywords:

ADMET, Curcuma longa, Demethylcurcumin, Molecular docking, Monoamine Oxidase A (MAO-A).

Abstract

Monoamine Oxidase A (MAO-A) is a key enzyme in neurotransmitter metabolism, making its inhibition a strategic approach for antistress drug development. Turmeric (Curcuma longa) secondary metabolites possess potential therapeutic properties as MAO-A inhibitors. This study aims to evaluate the potential of turmeric secondary metabolites as MAO-A inhibitors through in silico molecular docking, pharmacokinetic profiling (ADME-Tox), drug-likeness evaluation, and subsequent structural modification of the lead compound. A computational approach was employed using 70 secondary metabolites from Curcuma longa L. Molecular docking was performed via PyRx-AutoDock Vina, followed by ADME-Tox and drug-likeness evaluation using SwissADME, pkCSM, and Toxtree, while structural modification was designed using ChemDraw. Demethylcurcumin emerged as the best candidate among seven top compounds, demonstrating a favorable binding affinity of -9.3 kcal/mol and an RMSD of 1.001 Å. Structural modification yielded a derivative, (4E,6E)-1-(3,4-dihydroxyphenyl)-7-hydroxyocta-4,6-dien-1-one, which exhibited improved drug-likeness, pharmacokinetic profiles, and toxicity parameters compared to the parent compound. Demethylcurcumin shows strong potential as a natural MAO-A inhibitor, and its structural derivative provides an enhanced pharmacological and safety profile for further antistress drug development.

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