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Chemical characterization, in vitro biological activity of essential oils and extracts of three Eryngium L. species and molecular docking of selected major compounds.

ABSTRACT: Many Eryngium species have been traditionally used as ornamental, edible or medicinal plants. The gas chromatography-flame ionization detector (GC-FID) and gas chromatography-mass spectrometry (GC-MS) analyses have shown that the major compounds in the aerial parts were spathulenol (in E. campestre and E. palmatum oils) and germacrene D (in E. amethystinum oil). The main compounds in the root oil were nonanoic acid, 2,3,4-trimethylbenzaldehyde and octanoic acid for E. campestre, E. amethystinum and E. palmatum, respectively. All the oils expressed the highest potential against Gram-positive bacteria Staphylococcus aureus as well as Gram-negative Klebsiella pneumoniae and Proteus mirabilis. Molecular docking analysis was used for determining a potential antibacterial activity mechanism of compounds present in the essential oils. Molecular docking confirmed that the binding affinity of spathulenol to the active site of tyrosyl-tRNA synthetase was the highest among the tested dominant compounds. Regarding the total phenolic content (determined by the Folin-Ciocalteu assay) and flavonoid content (evaluated using aluminum nitrate nonahydrate), the highest amount was found in the ethyl acetate extract of E. palmatum. The results of DPPH and ABTS assay indicated that the highest antioxidant activity was present in the water extract of E. amethystinum. Extracts of the aerial parts presented as minimum inhibitory concentration (MIC) expressed the activity in the range 0.004-20.00 mg/mL, with the highest activity exhibited by the acetone and ethyl acetate extracts against Proteus mirabilis. The obtained results suggest that Eryngium species may be considered a beneficial native source of the compounds with antioxidant and antimicrobial properties.

SUBMITTER: Matejic JS

PROVIDER: S-EPMC6046016 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature

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Chemical characterization, in vitro biological activity of essential oils and extracts of three Eryngium L. species and molecular docking of selected major compounds.

Matejić Jelena S JS Stojanović-Radić Zorica Z ZZ Ristić Mihailo S MS Veselinović Jovana B JB Zlatković Bojan K BK Marin Petar D PD Džamić Ana M AM

Journal of food science and technology 20180601 8

Many Eryngium species have been traditionally used as ornamental, edible or medicinal plants. The gas chromatography-flame ionization detector (GC-FID) and gas chromatography-mass spectrometry (GC-MS) analyses have shown that the major compounds in the aerial parts were spathulenol (in E. campestre and E. palmatum oils) and germacrene D (in E. amethystinum oil). The main compounds in the root oil were nonanoic acid, 2,3,4-trimethylbenzaldehyde and octanoic acid for <i ...[more]

PMID: 30065400

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Project description:This work focused on characterizing the chemical constituents and evaluating the antioxidant and antimicrobial activities of the essential oils obtained from the fruit and leaves of Spondias mombin-a flowering plant of the Anacardiaceae family. Essential oils were extracted through steam distillation and characterized by gas chromatography-mass spectrometry. For the fruit essential oil, 35 compounds were obtained, and 25 compounds were identified in the leaf essential oil. The dominant compounds present in the fruit essential oil were (E)-ethyl cinnamate (14.06%) and benzyl benzoate (12.27%). Methyl salicylate (13.05%) and heptacosane (12.69%) were the abundant compounds in the leaf essential oil. The antioxidant activity of the essential oils was evaluated via phosphomolybdenum, hydrogen peroxide scavenging, 2, 2-diphenyl-1-picrylhydrazyl (DPPH) free radical scavenging, and thiobarbituric acid reactive substances (TBARS) assays. The total antioxidant capacity of fruit and leaf essential oils was 48.5 ± 0.7 μg/gAAE and 48.5 ± 0.7 μg/g AAE, respectively. The half maximal scavenging concentrations of the essential oils in the hydrogen peroxide; DPPH and TBARS assays ranged from 252.2 μg/mL to 2288 μg/mL. The antimicrobial activity of the essential oils was tested using broth dilution and disc diffusion assays against eight microorganisms. The essential oils exhibited broad-spectrum antimicrobial activity against the microorganisms with minimum inhibitory concentrations of 9.75-50 mg/mL. Also, the zones of inhibition of the oils ranged from 12 mm to 25 mm. The biofilm inhibitory activities of the oils were dose-dependent with BIC50 values of 42.49 ± 0.1 mg/mL and 97.34 ± 0.6 mg/mL for fruit and leaf essential oils, respectively. Molecular docking studies revealed that the antibiofilm action of the fruit and leaf essential oils could be due to inhibition of the quorum sensing protein, LasR. The results suggest a possible application of the oils as antioxidant and antimicrobial agents.

Project description:IntroductionPain is considered an unpleasant sensory and emotional experience, being considered as one of the most important causes of human suffering. Computational chemistry associated with bioinformatics has stood out in the process of developing new drugs, through natural products, to manage this condition.ObjectiveTo analyze, through literature data, recent molecular coupling studies on the antinociceptive activity of essential oils and monoterpenes.Data sourceSystematic search of the literature considering the years of publications between 2005 and December 2019, in the electronic databases PubMed and Science Direct.Eligibility criteriaWere considered as criteria of 1) Biological activity: non-clinical effects of an OE and/or monoterpenes on antinociceptive activity based on animal models and in silico analysis, 2) studies with plant material: chemically characterized essential oils and/or their constituents isolated, 3) clinical and non-clinical studies with in silico analysis to assess antinociceptive activity, 4) articles published in English. Exclusion criteria were literature review, report or case series, meta-analysis, theses, dissertations, and book chapter.ResultsOf 16,006 articles, 16 articles fulfilled all the criteria. All selected studies were non-clinical. The most prominent plant families used were Asteraceae, Euphorbiaceae, Verbenaceae, Lamiaceae, and Lauraceae. Among the phytochemicals studied were α-Terpineol, 3-(5-substituted-1,3,4-oxadiazol-2-yl)-N'-[2-oxo-1,2-dihydro-3H-indol-3-ylidene] propane hydrazide, β-cyclodextrin complexed with citronellal, (-)-α-bisabolol, β-cyclodextrin complexed with farnesol, and p-Cymene. The softwares used for docking studies were Molegro Virtual Docker, Sybyl®X, Vlife MDS, AutoDock Vina, Hex Protein Docking, and AutoDock 4.2 in PyRx 0.9. The molecular targets/complexes used were Nitric Oxide Synthase, COX-2, GluR2-S1S2, TRPV1, β-CD complex, CaV1, CaV2.1, CaV2.2, and CaV2.3, 5-HT receptor, delta receptor, kappa receptor, and MU (μ) receptor, alpha adrenergic, opioid, and serotonergic receptors, muscarinic receptors and GABAA opioid and serotonin receptors, 5-HT3 and M2 receptors. Many of the covered studies used molecular coupling to investigate the mechanism of action of various compounds, as well as molecular dynamics to investigate the stability of protein-ligand complexes.ConclusionsThe studies revealed that through the advancement of more robust computational techniques that complement the experimental studies, they may allow some notes on the identification of a new candidate molecule for therapeutic use.

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Chemical characterization, in vitro biological activity of essential oils and extracts of three Eryngium L. species and molecular docking of selected major compounds.

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Chemical characterization, in vitro biological activity of essential oils and extracts of three <i>Eryngium</i> L. species and molecular docking of selected major compounds.

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