Show simple item record

dc.contributor.authorLaird, Katieen
dc.contributor.authorOwen, Lucyen
dc.contributor.authorWilson, Philippe B.en
dc.date.accessioned2018-01-16T15:13:17Z
dc.date.available2018-01-16T15:13:17Z
dc.date.issued2017-12-21
dc.identifier.citationOwen, L., Laird, K., and Wilson, P. B. (2017) Structure-activity modelling of essential oils, their components, and key molecular parameters and descriptors. Molecular and Cellular Probesen
dc.identifier.issn0890-8508
dc.identifier.urihttp://hdl.handle.net/2086/15071
dc.descriptionThe file attached to this record is the author's final peer reviewed version. The Publisher's final version can be found by following the DOI link.en
dc.description.abstractMany essential oil components are known to possess broad spectrum antimicrobial activity, including against antibiotic resistant bacteria. These compounds may be a useful source of new and novel antimicrobials. However, there is limited research on the structure-activity relationship (SAR) of essential oil compounds, which is important for target identification and lead optimization. This study aimed to elucidate SARs of essential oil components from experimental and literature sources. Minimum Inhibitory Concentrations (MICs) of essential oil components were determined against Escherichia coli and Staphylococcus aureus using a microdilution method and then compared to those in published in literature. Of 12 essential oil components tested, carvacrol and cuminaldehyde were most potent with MICs of 1.98 and 2.10 mM, respectively. The activity of 21 compounds obtained from the literature, MICs ranged from 0.004 mM for limonene to 36.18 mM for α-terpineol. A 3D qualitative SAR model was generated from MICs using FORGE software by consideration of electrostatic and steric parameters. An r2 value of 0.807 for training and cross-validation sets was achieved with the model developed. Ligand efficiency was found to correlate well to the observed activity (r2 = 0.792), while strongly negative electrostatic regions were present in potent molecules. These descriptors may be useful for target identification of essential oils or their major components in antimicrobial/drug development.en
dc.language.isoenen
dc.publisherElsevieren
dc.subjectEssential Oilen
dc.subjectStructure-activity relationshipen
dc.subjectMolecular modellingen
dc.subjectMicrobiologyen
dc.titleStructure-activity modelling of essential oils, their components, and key molecular parameters and descriptorsen
dc.typeArticleen
dc.identifier.doihttps://doi.org/10.1016/j.mcp.2017.12.004
dc.researchgroupInfectious Disease Research Groupen
dc.peerreviewedYesen
dc.funderN/Aen
dc.projectidN/Aen
dc.cclicenceCC-BY-NC-NDen
dc.date.acceptance2017-12-19en
dc.researchinstituteLeicester Institute for Pharmaceutical Innovation - From Molecules to Practice (LIPI)en


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record