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All Journal International Journal of Health, Engineering and Technology
Tatiana Siska Wardani
Bachelor of Pharmacy Study Program, Faculty of Health Sciences, Duta Bangsa University Surakarta
Agriculture, Biological Sciences & Forestry Chemical Engineering, Chemistry & Bioengineering Dentistry Engineering Health Professions Immunology & microbiology Industrial & Manufacturing Engineering Mechanical Engineering Medicine & Pharmacology Nursing Public Health Veterinary

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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
International Journal of Health Engineering and Technology Vol. 5 No. 4 (2026): In Press
Publisher : CV. AFDIFAL MAJU BERKAH

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55227/ijhet.v5i4.1243

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.
Co-Authors Siwi Hastuti Yulanda Annisa Syafa Fatmawati