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Molecular Interactions of Active Constituents of Essential Oils in Zwitterionic Lipid Bilayers

Molecular Interactions of Active Constituents of Essential Oils in Zwitterionic Lipid Bilayers

Sarmistha Saha, Ramtej J Verma

Chem Phys Lipids. 2018 Jul;213:76-87.

PMID: 29596800

Abstract:

Eugenol and its related compounds are major active constituents of essential oils and have been extensively used as food flavoring agents with significant lipid peroxidation inhibition activity, highlighting the importance of understanding detailed molecular mechanisms behind their interactions with lipid bilayer. For this, we studied antioxidant activity of essential oils rich extract of Cinnamomum tamala leaves and molecular dynamics simulations of eugenol, isoeugenol, methyleugenol, acetyleugenol and eugenol oxide in POPC and PLPC lipid bilayers. All the compounds penetrated into bilayer however, isoeugenol showed highest affinity for the pure POPC and PLPC bilayers with lowest free energy profiles, formed more H-bonds with bilayer oxygen atoms and more pronounced changes in area per lipid and thickness of the bilayer, thus more efficient for scavenging radicals coming from outside as well as centrally located lipid peroxyl radicals. These molecular interactions rationalize the difference in inhibition activities of lipid peroxidation by eugenol and its related compounds.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP93287	Acetyleugenol		93-28-7	Price

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