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Inclusion of Elemi (Canarium luzonicum) Essential Oil in Cyclodextrin Metal-Organic Framework
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Inclusion of Elemi (Canarium luzonicum) Essential Oil in Cyclodextrin Metal-Organic Framework

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Abstract:

Elemi essential oil, extracted from the resin of the elemi tree (Canarium luzonicum), is highly valued for its distinctive aromatic and medicinal properties. Its complex composition includes various monoterpenes and sesquiterpenes such as α-phellandrene, limonene, and elemicin, which collectively contribute to its unique fragrance and therapeutic benefits. However, the oil’s susceptibility to environmental factors such as heat, light, and oxidation often leads to degradation and reduced efficacy. In this study, we investigated the encapsulation of elemi essential oil components within cyclodextrin metal-organic frameworks (CD-MOFs) using molecular docking and molecular dynamics (MD) simulations to assess adsorption behavior and complex stability. Significant variation in binding affinities was observed, with cis-sabinene exhibiting the strongest adsorption driven by favorable hydrophobic interactions within the CD-MOF cavity, while β-phellandrene demonstrated weaker binding attributed to less optimal molecular fit. MD simulations further confirmed the stable encapsulation of hydrophobic compounds, including d-limonene, α-elemol, α-phellandrene, and elemicin within the CD-MOF structure. Despite conformational adjustments during simulation, these complexes maintained high structural integrity, as evidenced by consistently low root-mean-square deviation (RMSD) and radius of gyration values. These results underscore the critical role of non-covalent interactions, particularly van der Waals forces, and reveal the inherent structural flexibility and robustness of CD-MOFs in accommodating diverse hydrophobic guest molecules. This work demonstrates the strong potential of CD-MOFs as versatile and effective carriers for the encapsulation and stabilization of hydrophobic essential oil components, paving the way for their application in advanced delivery systems across pharmaceutical, cosmetic, and food industries.

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Periodical:

Nano Hybrids and Composites (Volume 48)

Pages:

55-70

DOI:

https://doi.org/10.4028/p-4w6dPZ

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Online since:

November 2025

Authors:

Edgar Clyde R. Lopez*

Keywords:

Canarium luzonicum, Cyclodextrin Metal-Organic Frameworks, Docking, Essential Oil, Inclusion Complex, Molecular Dynamics

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© 2025 Trans Tech Publications Ltd. All Rights Reserved

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