Litsea cubeba Essential Oil: Component Analysis, Anti-Candida albicans Activity and Mechanism Based on Molecular Docking

The antifungal mechanism of plant essential oil has always been a concern in the agriculture and forestry science field. In this investigation, besides the evaluation of inhibitory activities of twenty-three essential oils against Candida albicans in vitro, identification and quantification of the c...

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Bibliographic Details
Published inJournal of Oleo Science Vol. 71; no. 8; pp. 1221 - 1228
Main Authors Li, Hong, Kong, Yiwen, Hu, Wei, Zhang, Sheng, Wang, Wei, Yang, Min, Luo, Yicheng
Format Journal Article
LanguageEnglish
Japanese
Published Tokyo Japan Oil Chemists' Society 01.01.2022
Japan Science and Technology Agency
Subjects
Binding
C. albicans
Chemical bonds
Chemical composition
chemical mechanism
Citral
Essential oils
Fungicides
Gas chromatography
Glucan
Hydrogen bonding
Hydrophobicity
L. cubeba essential oil
Mass spectrometry
Molecular docking
Oils & fats
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Summary:The antifungal mechanism of plant essential oil has always been a concern in the agriculture and forestry science field. In this investigation, besides the evaluation of inhibitory activities of twenty-three essential oils against Candida albicans in vitro, identification and quantification of the chemical composition of Litsea cubeba essential oil by gas chromatography-mass spectrometry were investigated. Further development, we assessed the mechanism of L. cubeba essential oil against C. albicans by molecular docking. Litsea cubeba essential oil displayed the strongest inhibitory activity among these oils and the diameter of the circle against C. albicans was more than 50 mm. Maximum three components were identified with trans-citral (33.6%), cis-citral (30.3%), d-limonene (8.2%). Secretory aspartate protease (SAP5) and β-1,3-glucan synthase (β-1,3-GS) are two key enzyme proteins that inhibit the growth of C. albicans. Molecular docking studies reveal chemical binding forces of cis-citral, trans-citral and d-limonene to SAP5 are -21.76 kJ/mol, -22.18 kJ/mol and -24.27 kJ/mol, to β-1,3-GS are -23.01 kJ/mol, -25.52 kJ/mol and -23.85 kJ/mol, respectively. The most preferable binding mechanism was observed against SAP5 and β-1,3-GS due to hydrophobic interaction, as well as hydrogen bonding between citral molecules. The research results suggest the mechanism of chemical components in L. cubeba essential oil inhibits the growth of C. albicans, which provides a reference to the development and utilization of essential oil.
ISSN:1345-8957
1347-3352
DOI:10.5650/jos.ess22108