| Article Title En | Investigating the binding potential of the Melissa officinalis oil against Alzheimer’s targets by molecular docking and in vitro evaluations |
|---|---|
| Authors | Atiyeh Kolouei, Mohammad Barati, Mahdi Abbas-Mohammadi |
| Journal | Scientific Reports |
| Paper Type | Full Paper |
| Published At | 2026 |
| Journal Grade | ISI |
| Journal Type | Electronic |
| Journal Country | United Kingdom |
Abstract
Alzheimer’s disease (AD) is a neurodegenerative disorder with limited treatment options. Melissa
officinalis (M. officinalis) , traditionally used for its medicinal properties, contains compounds that may
offer therapeutic benefits for AD. We extracted essential oils from M. officinalis using supercritical
CO2 and identified 31 compounds via GC–MS, supplemented by 20 non-volatile compounds from the
Dictionary of Natural Products. Molecular docking was performed against five AD-related targets:
β-Secretase, γ-Secretase, amyloid-β) A(, neprilysin, and acetylcholinesterase. The oil’s antioxidant
capacity and cytotoxicity on PC12 cells were evaluated using DPPH and MTT assays, respectively.
Docking analysis revealed that sajerinic acid had the highest affinity for acetylcholinesterase,
neprilysin, and γ-Secretase. Aβ and β-Secretase were most affected by 3′,4′,5,7-tetrahydroxyflavone,
3′-O-β-D-glucuronopyranoside, γ-O-β-D-glucopyranoside and 2,3,19,23-tetrahydroxy-12-ursen-28-oic
acid-23-sulfate, 28-O-β-D-glucopyranosyl ester, respectively. Among oil compounds, triethyl citrate
showed the highest affinity for β-Secretase, neprilysin, and γ-Secretase, while 2,2-dimethoxybutane
exhibited the highest potential for interaction with Aβ and acetylcholinesterase. The oil reduced PC12
cell survival in a dose-dependent manner. The extract also displayed significant antioxidant activity,
suggesting a potential to reduce oxidative stress. These findings suggest that M. officinalis contains
compounds with potential anti-Alzheimer’s properties, warranting further investigation. The identified
compounds could serve as leads for developing novel therapeutics, and the antioxidant activity of the
extract supports its traditional use in managing neurodegenerative conditions. Further studies are
needed to validate these findings in vivo and explore the therapeutic potential of M. officinalis in AD.